PDBsum entry: 1wqv

Hydrolase

PDB-id: 1wqv

Biological unit* = asymmetric unit, as shown
(*as deduced by PQS)

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PROCHECK

Protein chains

142 a.a. *

254 a.a. *

191 a.a. *

Ligands

BGC

FUC

PSM

Metal ions

_CA ×9

Waters ×328

* Residue conservation analysis

Tools

Clefts Calculation

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PDB id:

1wqv

Name:

Hydrolase

Title:

Human factor viia-tissue factor complexed with propylsulfonamide-d-thr-met-p-aminobenzamidine

Structure:

Coagulation factor vii. Chain: l. Fragment: factor vii light chain. Synonym: serum prothrombin conversion accelerator, spca, proconvertin, eptacog alfa. Engineered: yes. Coagulation factor vii. Chain: h. Fragment: factor vii heavy chain.

Source:

Homo sapiens. Human. Organism_taxid: 9606. Expressed in: homo sapiens. Expression_system_taxid: 9606. Expression_system_cell: cho. Expressed in: escherichia coli. Expression_system_taxid: 562.

Biological unit:

Trimer (from PQS)

UniProt:

Chain L: P08709 (FA7_HUMAN)

Seq:
Struc:
	Seq:	466 a.a.
	Struc:	142 a.a.*

Chain H: P08709 (FA7_HUMAN)

Seq:
Struc:
	Seq:	466 a.a.
	Struc:	254 a.a.

Chain T: P13726 (TF_HUMAN)

Seq:

Struc:

Seq:

295 a.a.

Struc:

191 a.a.

Key:	PfamA domain
Secondary structure	CATH domain

* PDB and UniProt seqs differ at 10 residue positions (black crosses)

Enzyme class:

Chains L, H: E.C.3.4.21.21   [IntEnz]   [ExPASy]   [KEGG]   [BRENDA]

Reaction:

Hydrolyzes one Arg-|-Ile bond in factor X to form factor Xa.

Resolution:

2.50Å

R-factor:

0.218

R-free:

0.272

Authors:

S.Kadono,A.Sakamoto,Y.Kikuchi,M.Oh-Eda,N.Yabuta,T.Koga, K.Hattori,T.Shiraishi,M.Haramura,H.Kodama

Key ref:

S.Kadono et al. (2004). Crystal structure of human factor VIIa/tissue factor in complex with peptide mimetic inhibitor.. Biochem Biophys Res Commun, 324, 1227-1233. [PubMed id: 15504346] [DOI: 10.1016/j.bbrc.2004.09.182]

Date:

02-Oct-04

Release date:

02-Oct-05

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Key reference

DOI no: 10.1016/j.bbrc.2004.09.182

Biochem Biophys Res Commun 324:1227-1233 (2004)

PubMed id: 15504346

Crystal structure of human factor VIIa/tissue factor in complex with peptide mimetic inhibitor.

S.Kadono, A.Sakamoto, Y.Kikuchi, M.Oh-eda, N.Yabuta, T.Koga, K.Hattori, T.Shiraishi, M.Haramura, H.Kodama, T.Esaki, H.Sato, Y.Watanabe, S.Itoh, M.Ohta, T.Kozono.

ABSTRACT

The 3D structure of human factor VIIa/soluble tissue factor in complex with a peptide mimetic inhibitor, propylsulfonamide-D-Thr-Met-p-aminobenzamidine, is determined by X-ray crystallography. As compared with the interactions between thrombin and thrombin inhibitors, the interactions at S2 and S3 sites characteristic of factor VIIa and factor VIIa inhibitors are revealed. The S2 site has a small pocket, which is filled by the hydrophobic methionine side chain in P2. The small S3 site fits the small size residue, D-threonine in P3. The structural data and SAR data of the peptide mimetic inhibitor show that these interactions in the S2 and S3 sites play an important role for the improvement of selectivity versus thrombin. The results will provide valuable information for the structure-based drug design of specific inhibitors for FVIIa/TF.