FMO DATABASE

FMODB ID: 16JNZ

Calculation Name: 1FS1-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1FS1

Chain ID: B

ChEMBL ID:
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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	OptHSide
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	-919150.203273
FMO2-HF: Nuclear repulsion	873127.626184
FMO2-HF: Total energy	-46022.577089
FMO2-MP2: Total energy	-46155.91405

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.
-6.15	-1.564	2.035	-2.388	-4.235	-0.006

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 : -0.007 / q_NPA : -0.023

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

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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	0.028	0.020	3.789	-0.857	1.158	-0.032	-0.899	-1.085	0.001
4	B	5	LYS	1	0.882	0.919	6.393	0.353	0.353	0.000	0.000	0.000	0.000
5	B	6	LEU	0	0.007	0.021	10.116	-0.018	-0.018	0.000	0.000	0.000	0.000
6	B	7	GLN	0	-0.015	-0.014	12.716	0.076	0.076	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.030	-0.034	16.245	-0.011	-0.011	0.000	0.000	0.000	0.000
8	B	9	SER	0	0.010	-0.011	19.181	0.014	0.014	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.860	-0.916	22.493	-0.151	-0.151	0.000	0.000	0.000	0.000
10	B	11	GLY	0	-0.020	-0.002	21.039	0.021	0.021	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.872	-0.907	17.795	-0.114	-0.114	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.002	-0.013	13.125	-0.043	-0.043	0.000	0.000	0.000	0.000
13	B	14	PHE	0	-0.015	-0.013	12.854	0.067	0.067	0.000	0.000	0.000	0.000
14	B	15	GLU	-1	-0.791	-0.847	7.218	-0.455	-0.455	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.041	-0.037	7.979	0.225	0.225	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.810	-0.905	3.502	-5.874	-5.191	0.008	-0.380	-0.311	-0.002
17	B	18	VAL	0	0.050	-0.001	2.360	-0.421	1.171	2.060	-1.093	-2.560	-0.005
18	B	19	GLU	-1	-0.825	-0.898	4.664	-0.574	-0.278	-0.001	-0.016	-0.279	0.000
19	B	20	ILE	0	-0.085	-0.036	6.541	0.729	0.729	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.045	0.036	8.428	0.363	0.363	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.778	0.870	9.454	1.273	1.273	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.110	-0.073	11.192	0.264	0.264	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.034	-0.033	13.055	0.105	0.105	0.000	0.000	0.000	0.000
24	B	25	VAL	0	0.067	0.035	13.994	-0.085	-0.085	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.028	-0.014	15.907	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.014	-0.007	10.668	0.002	0.002	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.871	0.952	11.284	0.688	0.688	0.000	0.000	0.000	0.000
28	B	29	THR	0	-0.032	-0.015	12.427	0.016	0.016	0.000	0.000	0.000	0.000
29	B	30	MET	0	-0.060	-0.021	13.969	0.032	0.032	0.000	0.000	0.000	0.000
30	B	31	LEU	0	0.005	0.003	6.506	-0.025	-0.025	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.939	-0.992	10.566	-0.842	-0.842	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.908	-0.961	12.204	-0.377	-0.377	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.116	-0.049	14.438	0.067	0.067	0.000	0.000	0.000	0.000
34	B	35	GLY	0	0.023	0.021	12.183	0.060	0.060	0.000	0.000	0.000	0.000
35	B	36	MET	0	-0.119	-0.066	11.807	-0.046	-0.046	0.000	0.000	0.000	0.000
36	B	43	ASP	-1	-0.892	-0.929	10.055	-0.441	-0.441	0.000	0.000	0.000	0.000
37	B	44	PRO	0	-0.022	-0.010	10.740	-0.105	-0.105	0.000	0.000	0.000	0.000
38	B	45	VAL	0	0.046	0.007	10.671	0.044	0.044	0.000	0.000	0.000	0.000
39	B	46	PRO	0	-0.038	-0.022	13.465	0.015	0.015	0.000	0.000	0.000	0.000
40	B	47	LEU	0	0.005	0.005	14.617	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	48	PRO	0	0.007	-0.011	18.583	0.027	0.027	0.000	0.000	0.000	0.000
42	B	49	ASN	0	-0.039	-0.020	21.922	0.023	0.023	0.000	0.000	0.000	0.000
43	B	50	VAL	0	0.002	0.004	18.838	0.006	0.006	0.000	0.000	0.000	0.000
44	B	51	ASN	0	0.017	0.034	21.300	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	52	ALA	0	0.044	0.004	19.862	-0.024	-0.024	0.000	0.000	0.000	0.000
46	B	53	ALA	0	-0.014	-0.001	20.040	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	54	ILE	0	0.000	-0.008	21.521	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	55	LEU	0	-0.008	0.002	15.332	-0.020	-0.020	0.000	0.000	0.000	0.000
49	B	56	LYS	1	0.891	0.944	16.496	0.094	0.094	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.857	0.945	16.841	0.131	0.131	0.000	0.000	0.000	0.000
51	B	58	VAL	0	0.031	0.009	15.889	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	59	ILE	0	0.057	0.039	11.478	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	60	GLN	0	0.007	0.023	13.439	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	61	TRP	0	-0.043	-0.038	15.641	0.013	0.013	0.000	0.000	0.000	0.000
55	B	62	CYS	0	0.005	-0.004	12.405	0.012	0.012	0.000	0.000	0.000	0.000
56	B	63	THR	0	-0.018	-0.018	10.614	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	64	HIS	1	0.837	0.920	12.192	0.198	0.198	0.000	0.000	0.000	0.000
58	B	65	HIS	1	0.759	0.823	15.216	0.302	0.302	0.000	0.000	0.000	0.000
59	B	66	LYS	1	0.845	0.938	8.874	0.238	0.238	0.000	0.000	0.000	0.000
60	B	67	ASP	-1	-0.867	-0.912	12.260	-0.288	-0.288	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.898	-0.917	14.208	-0.237	-0.237	0.000	0.000	0.000	0.000
62	B	86	PRO	0	0.035	-0.004	24.060	0.005	0.005	0.000	0.000	0.000	0.000
63	B	87	VAL	0	0.028	0.007	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	88	TRP	0	0.024	0.025	18.914	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.756	-0.865	22.117	-0.189	-0.189	0.000	0.000	0.000	0.000
66	B	90	GLN	0	-0.030	-0.012	24.324	0.007	0.007	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.904	-0.943	25.733	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	92	PHE	0	-0.026	-0.021	19.786	0.003	0.003	0.000	0.000	0.000	0.000
69	B	93	LEU	0	0.000	-0.014	24.198	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	94	LYS	1	0.808	0.941	26.708	0.059	0.059	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.054	-0.044	26.224	0.008	0.008	0.000	0.000	0.000	0.000
72	B	96	ASP	-1	-0.780	-0.885	29.491	-0.090	-0.090	0.000	0.000	0.000	0.000
73	B	97	GLN	0	0.015	-0.004	30.451	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	98	GLY	0	0.012	0.011	31.907	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	99	THR	0	0.029	-0.013	26.059	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	100	LEU	0	-0.053	-0.019	26.825	-0.018	-0.018	0.000	0.000	0.000	0.000
77	B	101	PHE	0	-0.005	-0.010	27.938	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	102	GLU	-1	-0.835	-0.928	25.998	-0.154	-0.154	0.000	0.000	0.000	0.000
79	B	103	LEU	0	-0.016	-0.010	21.854	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	104	ILE	0	-0.031	0.000	23.756	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	105	LEU	0	-0.013	-0.007	25.598	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	106	ALA	0	0.016	0.005	21.065	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	107	ALA	0	-0.023	-0.015	20.663	-0.033	-0.033	0.000	0.000	0.000	0.000
84	B	108	ASN	0	-0.019	-0.010	21.601	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	109	TYR	0	-0.009	-0.002	19.488	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	110	LEU	0	0.004	0.005	16.578	-0.015	-0.015	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.864	-0.906	17.881	-0.425	-0.425	0.000	0.000	0.000	0.000
88	B	112	ILE	0	0.026	0.029	16.294	-0.034	-0.034	0.000	0.000	0.000	0.000
89	B	113	LYS	1	0.934	0.933	18.964	0.279	0.279	0.000	0.000	0.000	0.000
90	B	114	GLY	0	0.016	0.000	20.324	0.030	0.030	0.000	0.000	0.000	0.000
91	B	115	LEU	0	0.038	0.026	19.105	0.031	0.031	0.000	0.000	0.000	0.000
92	B	116	LEU	0	0.061	0.038	21.492	0.034	0.034	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.797	-0.882	24.367	-0.178	-0.178	0.000	0.000	0.000	0.000
94	B	118	VAL	0	-0.029	-0.015	24.176	0.024	0.024	0.000	0.000	0.000	0.000
95	B	119	THR	0	0.025	0.006	24.548	0.021	0.021	0.000	0.000	0.000	0.000
96	B	120	CYS	0	-0.013	-0.004	27.085	0.016	0.016	0.000	0.000	0.000	0.000
97	B	121	LYS	1	0.806	0.893	28.545	0.174	0.174	0.000	0.000	0.000	0.000
98	B	122	THR	0	-0.014	-0.013	28.542	0.014	0.014	0.000	0.000	0.000	0.000
99	B	123	VAL	0	0.057	0.032	31.158	0.010	0.010	0.000	0.000	0.000	0.000
100	B	124	ALA	0	0.006	-0.002	33.311	0.009	0.009	0.000	0.000	0.000	0.000
101	B	125	ASN	0	-0.050	-0.040	33.283	0.010	0.010	0.000	0.000	0.000	0.000
102	B	126	MET	0	-0.019	0.004	32.816	0.007	0.007	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.022	0.026	37.454	0.006	0.006	0.000	0.000	0.000	0.000
104	B	128	LYS	1	0.932	0.957	37.854	0.087	0.087	0.000	0.000	0.000	0.000
105	B	129	GLY	0	-0.030	-0.014	40.989	0.001	0.001	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.853	0.938	39.878	0.067	0.067	0.000	0.000	0.000	0.000
107	B	131	THR	0	-0.038	-0.052	44.920	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	132	PRO	0	0.030	-0.011	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	133	GLU	-1	-0.829	-0.883	46.576	-0.048	-0.048	0.000	0.000	0.000	0.000
110	B	134	GLU	-1	-0.772	-0.861	44.553	-0.050	-0.050	0.000	0.000	0.000	0.000
111	B	135	ILE	0	-0.004	0.020	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	136	ARG	1	0.906	0.937	42.055	0.049	0.049	0.000	0.000	0.000	0.000
113	B	137	LYS	1	0.896	0.934	43.447	0.044	0.044	0.000	0.000	0.000	0.000
114	B	138	THR	0	-0.020	-0.014	39.512	0.000	0.000	0.000	0.000	0.000	0.000
115	B	139	PHE	0	-0.028	-0.004	34.954	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	140	ASN	0	-0.098	-0.029	39.239	-0.001	-0.001	0.000	0.000	0.000	0.000

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