FMO DATABASE

FMODB ID: GYQ51

Calculation Name: 1FS1-B-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 1FS1

Chain ID: B

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: P63208

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-918149.090748
FMO2-HF: Nuclear repulsion	872125.976484
FMO2-HF: Total energy	-46023.114264
FMO2-MP2: Total energy	-46156.343871

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.866	-1.162	1.492	-1.817	-3.377	-0.005

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	ILE	0	0.020	0.021	3.871	-0.847	1.189	-0.022	-1.059	-0.954	-0.001
4	B	5	LYS	1	0.837	0.924	6.755	0.487	0.487	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.001	0.014	10.554	-0.002	-0.002	0.000	0.000	0.000	0.000
6	B	7	GLN	0	0.000	0.001	13.220	0.065	0.065	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.024	-0.028	16.858	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	9	SER	0	-0.014	-0.016	19.740	0.016	0.016	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.850	-0.900	23.081	-0.156	-0.156	0.000	0.000	0.000	0.000
10	B	11	GLY	0	-0.009	-0.001	21.392	0.019	0.019	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.846	-0.891	17.994	-0.142	-0.142	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.001	-0.009	13.645	-0.040	-0.040	0.000	0.000	0.000	0.000
13	B	14	PHE	0	-0.030	-0.024	13.218	0.056	0.056	0.000	0.000	0.000	0.000
14	B	15	GLU	-1	-0.783	-0.873	7.337	-0.649	-0.649	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.057	-0.038	8.153	0.195	0.195	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.827	-0.921	4.173	-4.802	-4.575	-0.001	-0.074	-0.152	0.000
17	B	18	VAL	0	0.045	0.010	2.468	-0.137	1.065	1.516	-0.673	-2.045	-0.004
18	B	19	GLU	-1	-0.812	-0.896	5.106	-0.529	-0.290	-0.001	-0.011	-0.226	0.000
19	B	20	ILE	0	-0.095	-0.044	6.882	0.601	0.601	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.036	0.014	8.601	0.287	0.287	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.766	0.877	9.382	1.234	1.234	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.094	-0.063	11.088	0.260	0.260	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.022	-0.024	13.304	0.088	0.088	0.000	0.000	0.000	0.000
24	B	25	VAL	0	0.049	0.030	14.078	-0.074	-0.074	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.023	-0.006	16.028	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.024	0.004	10.879	0.009	0.009	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.833	0.905	11.311	0.663	0.663	0.000	0.000	0.000	0.000
28	B	29	THR	0	-0.023	-0.016	12.388	0.016	0.016	0.000	0.000	0.000	0.000
29	B	30	MET	0	-0.064	-0.036	14.416	0.031	0.031	0.000	0.000	0.000	0.000
30	B	31	LEU	0	-0.006	0.011	6.772	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.892	-0.933	10.645	-0.732	-0.732	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.916	-0.959	12.438	-0.331	-0.331	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.076	-0.044	14.809	0.057	0.057	0.000	0.000	0.000	0.000
34	B	35	GLY	0	-0.013	0.012	12.012	0.052	0.052	0.000	0.000	0.000	0.000
35	B	36	MET	0	-0.094	-0.060	11.324	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	43	ASP	-1	-0.807	-0.907	9.899	-0.437	-0.437	0.000	0.000	0.000	0.000
37	B	44	PRO	0	-0.045	-0.012	10.744	-0.105	-0.105	0.000	0.000	0.000	0.000
38	B	45	VAL	0	0.065	0.022	11.173	0.055	0.055	0.000	0.000	0.000	0.000
39	B	46	PRO	0	-0.036	-0.019	13.963	0.014	0.014	0.000	0.000	0.000	0.000
40	B	47	LEU	0	0.003	-0.004	14.986	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	48	PRO	0	0.005	-0.013	18.977	0.022	0.022	0.000	0.000	0.000	0.000
42	B	49	ASN	0	-0.045	-0.020	22.340	0.016	0.016	0.000	0.000	0.000	0.000
43	B	50	VAL	0	-0.009	-0.004	19.356	0.005	0.005	0.000	0.000	0.000	0.000
44	B	51	ASN	0	0.027	0.039	21.753	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	52	ALA	0	0.056	0.013	20.709	-0.026	-0.026	0.000	0.000	0.000	0.000
46	B	53	ALA	0	-0.033	-0.016	20.552	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	54	ILE	0	-0.003	-0.007	21.709	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	55	LEU	0	0.024	0.022	15.753	-0.021	-0.021	0.000	0.000	0.000	0.000
49	B	56	LYS	1	0.844	0.903	16.987	0.120	0.120	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.814	0.921	17.396	0.160	0.160	0.000	0.000	0.000	0.000
51	B	58	VAL	0	0.028	0.007	16.047	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	59	ILE	0	0.061	0.043	11.888	-0.039	-0.039	0.000	0.000	0.000	0.000
53	B	60	GLN	0	0.004	0.014	13.759	-0.024	-0.024	0.000	0.000	0.000	0.000
54	B	61	TRP	0	-0.044	-0.039	16.066	0.005	0.005	0.000	0.000	0.000	0.000
55	B	62	CYS	0	-0.008	-0.008	12.600	0.017	0.017	0.000	0.000	0.000	0.000
56	B	63	THR	0	-0.006	-0.013	10.787	-0.080	-0.080	0.000	0.000	0.000	0.000
57	B	64	HIS	1	0.825	0.916	12.267	0.259	0.259	0.000	0.000	0.000	0.000
58	B	65	HIS	1	0.786	0.839	14.981	0.348	0.348	0.000	0.000	0.000	0.000
59	B	66	LYS	1	0.859	0.937	8.616	0.489	0.489	0.000	0.000	0.000	0.000
60	B	67	ASP	-1	-0.840	-0.899	12.051	-0.464	-0.464	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.909	-0.920	14.020	-0.273	-0.273	0.000	0.000	0.000	0.000
62	B	86	PRO	0	0.049	0.003	24.654	0.006	0.006	0.000	0.000	0.000	0.000
63	B	87	VAL	0	0.029	0.017	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	88	TRP	0	0.042	0.024	18.977	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.784	-0.876	22.117	-0.224	-0.224	0.000	0.000	0.000	0.000
66	B	90	GLN	0	-0.042	-0.027	24.379	0.008	0.008	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.834	-0.893	25.503	-0.067	-0.067	0.000	0.000	0.000	0.000
68	B	92	PHE	0	-0.030	-0.016	19.950	0.005	0.005	0.000	0.000	0.000	0.000
69	B	93	LEU	0	0.012	0.000	24.352	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	94	LYS	1	0.787	0.903	27.037	0.080	0.080	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.059	-0.033	26.482	0.007	0.007	0.000	0.000	0.000	0.000
72	B	96	ASP	-1	-0.772	-0.868	29.857	-0.100	-0.100	0.000	0.000	0.000	0.000
73	B	97	GLN	0	0.006	-0.024	30.599	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	98	GLY	0	0.011	0.004	32.202	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	99	THR	0	0.002	-0.027	26.236	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	100	LEU	0	-0.044	-0.020	27.069	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	101	PHE	0	-0.006	-0.008	28.227	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	102	GLU	-1	-0.838	-0.938	26.471	-0.165	-0.165	0.000	0.000	0.000	0.000
79	B	103	LEU	0	-0.016	-0.012	22.064	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	104	ILE	0	-0.032	-0.005	24.191	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	105	LEU	0	-0.017	-0.008	25.935	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	106	ALA	0	0.030	0.012	21.552	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	107	ALA	0	-0.021	-0.015	21.185	-0.031	-0.031	0.000	0.000	0.000	0.000
84	B	108	ASN	0	-0.033	-0.014	21.932	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	109	TYR	0	0.001	0.003	19.898	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	110	LEU	0	0.002	0.005	16.847	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.885	-0.920	17.714	-0.414	-0.414	0.000	0.000	0.000	0.000
88	B	112	ILE	0	0.033	0.022	16.737	-0.038	-0.038	0.000	0.000	0.000	0.000
89	B	113	LYS	1	0.931	0.943	19.105	0.274	0.274	0.000	0.000	0.000	0.000
90	B	114	GLY	0	0.014	0.007	20.333	0.029	0.029	0.000	0.000	0.000	0.000
91	B	115	LEU	0	0.048	0.027	19.805	0.033	0.033	0.000	0.000	0.000	0.000
92	B	116	LEU	0	0.050	0.044	22.054	0.033	0.033	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.806	-0.881	24.719	-0.182	-0.182	0.000	0.000	0.000	0.000
94	B	118	VAL	0	-0.001	0.003	24.592	0.024	0.024	0.000	0.000	0.000	0.000
95	B	119	THR	0	0.006	-0.009	24.989	0.022	0.022	0.000	0.000	0.000	0.000
96	B	120	CYS	0	0.018	0.008	27.578	0.018	0.018	0.000	0.000	0.000	0.000
97	B	121	LYS	1	0.791	0.874	29.093	0.180	0.180	0.000	0.000	0.000	0.000
98	B	122	THR	0	-0.013	-0.011	29.150	0.013	0.013	0.000	0.000	0.000	0.000
99	B	123	VAL	0	0.062	0.032	31.708	0.011	0.011	0.000	0.000	0.000	0.000
100	B	124	ALA	0	0.009	0.002	33.943	0.009	0.009	0.000	0.000	0.000	0.000
101	B	125	ASN	0	-0.053	-0.028	33.478	0.010	0.010	0.000	0.000	0.000	0.000
102	B	126	MET	0	0.004	0.009	33.052	0.006	0.006	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.024	0.024	37.559	0.006	0.006	0.000	0.000	0.000	0.000
104	B	128	LYS	1	0.873	0.932	36.944	0.098	0.098	0.000	0.000	0.000	0.000
105	B	129	GLY	0	-0.029	-0.009	41.237	0.001	0.001	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.851	0.926	40.459	0.074	0.074	0.000	0.000	0.000	0.000
107	B	131	THR	0	-0.021	-0.042	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	132	PRO	0	0.038	-0.007	46.597	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	133	GLU	-1	-0.816	-0.876	47.158	-0.051	-0.051	0.000	0.000	0.000	0.000
110	B	134	GLU	-1	-0.782	-0.862	45.110	-0.054	-0.054	0.000	0.000	0.000	0.000
111	B	135	ILE	0	-0.011	0.014	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	136	ARG	1	0.889	0.920	42.666	0.052	0.052	0.000	0.000	0.000	0.000
113	B	137	LYS	1	0.866	0.928	44.580	0.050	0.050	0.000	0.000	0.000	0.000
114	B	138	THR	0	-0.003	0.001	39.503	0.001	0.001	0.000	0.000	0.000	0.000
115	B	139	PHE	0	-0.036	-0.003	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	140	ASN	0	-0.058	-0.009	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)