FMO DATABASE

FMODB ID: QY9GY

Calculation Name: 5ISV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ISV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A946

Base Structure: X-ray

Registration Date: 2023-09-20

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1465048.069888
FMO2-HF: Nuclear repulsion	1403721.943152
FMO2-HF: Total energy	-61326.126735
FMO2-MP2: Total energy	-61505.945006

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-10.868	-8.068	11.08	-5.529	-8.351	-0.049

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.025

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	A	3	THR	0	0.004	-0.010	2.444	-4.267	-1.427	3.248	-1.861	-4.226	-0.018
4	A	4	ILE	0	0.008	0.024	4.778	-0.038	0.091	0.001	-0.061	-0.069	0.000
5	A	5	SER	0	-0.028	-0.013	8.046	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.015	-0.010	10.365	0.092	0.092	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.030	-0.007	13.429	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.821	-0.879	16.070	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.001	-0.033	18.358	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.042	-0.027	17.577	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.826	-0.906	14.675	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.000	0.004	17.693	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.007	-0.007	20.344	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.001	0.006	15.766	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.049	0.019	17.850	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.068	-0.047	18.773	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.025	0.001	16.590	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.016	-0.011	14.006	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.777	-0.856	18.181	0.198	0.198	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.067	-0.037	21.588	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.739	0.834	15.164	-0.256	-0.256	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.014	0.004	18.685	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.764	0.864	20.715	-0.224	-0.224	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.038	0.017	24.339	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.048	-0.031	27.601	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.007	0.023	25.896	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.012	-0.003	25.222	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.046	0.021	26.941	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.824	-0.908	26.701	0.052	0.052	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.945	0.960	27.932	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.009	0.014	28.391	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.051	0.027	21.713	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.031	-0.006	25.734	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.043	-0.032	27.518	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.059	-0.012	25.597	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.057	0.035	23.603	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.013	0.006	23.915	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.842	-0.921	24.898	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.831	0.919	26.405	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.022	-0.024	22.851	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.017	0.003	18.605	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.004	-0.004	18.811	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.027	0.010	13.651	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.059	-0.051	11.074	0.077	0.077	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.007	0.007	7.569	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.030	-0.017	6.464	0.100	0.100	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.028	-0.020	3.670	-0.161	0.445	0.003	-0.133	-0.476	0.000
48	A	48	ASN	0	-0.023	-0.009	1.965	-7.411	-8.431	7.827	-3.423	-3.385	-0.031
49	A	49	GLY	0	0.030	0.028	4.092	0.153	0.398	0.001	-0.051	-0.195	0.000
50	A	50	LYS	1	0.869	0.931	6.930	0.115	0.115	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.018	0.032	8.613	0.150	0.150	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.009	-0.002	8.900	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.005	-0.006	10.917	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.004	-0.007	13.377	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.024	0.013	15.915	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.062	-0.023	18.562	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.065	0.019	20.318	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.048	-0.009	23.070	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.007	-0.014	23.717	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.036	-0.025	26.906	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.039	-0.017	30.564	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.870	-0.925	29.569	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.779	-0.843	29.677	0.080	0.080	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.031	0.015	25.000	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.058	-0.037	26.559	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.004	0.000	21.178	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.034	-0.023	24.846	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.042	-0.041	23.502	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.021	0.018	17.987	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.040	-0.014	18.502	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.001	-0.007	12.969	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.759	-0.851	13.067	0.290	0.290	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.009	0.003	14.360	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.846	-0.907	12.882	0.320	0.320	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.021	-0.017	7.482	0.061	0.061	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.038	-0.020	11.446	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.923	0.947	13.599	-0.466	-0.466	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.023	0.007	8.946	0.175	0.175	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.017	0.003	9.918	0.288	0.288	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.023	-0.011	7.795	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.056	0.017	11.412	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.820	0.907	14.667	-0.534	-0.534	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.056	0.035	10.813	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.039	-0.016	12.404	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.001	0.004	14.148	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.834	-0.925	14.927	0.533	0.533	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.009	-0.002	11.158	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.053	-0.022	14.651	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.018	0.003	17.651	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.820	-0.906	15.654	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.829	-0.895	16.271	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.037	-0.026	18.283	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.936	-0.962	21.507	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.816	0.892	15.831	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.745	0.863	18.651	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.013	0.003	24.008	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.050	-0.016	25.107	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.056	0.043	27.199	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.077	-0.074	28.824	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.000	0.003	22.537	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.046	-0.036	26.747	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.016	-0.010	24.962	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.796	-0.863	28.350	0.102	0.102	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	0.002	27.069	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.803	0.884	29.103	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.033	0.019	30.626	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.046	-0.044	31.368	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.047	-0.021	24.290	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.075	0.023	27.740	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.027	-0.006	23.583	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.005	-0.006	23.316	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.044	0.024	24.359	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.064	0.041	25.775	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.088	-0.029	18.415	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.046	0.002	22.081	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.864	-0.928	24.538	0.188	0.188	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.112	-0.064	22.969	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.056	-0.032	19.096	0.030	0.030	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.008	0.015	23.242	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.048	-0.026	23.249	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.041	-0.020	28.140	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.919	-0.964	31.801	0.121	0.121	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.007	0.001	34.042	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.035	-0.028	36.248	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.036	0.031	36.529	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.813	0.912	35.787	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.989	0.980	38.842	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.073	-0.046	39.929	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.051	0.041	34.699	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.043	-0.048	31.527	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.015	0.000	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.019	-0.011	34.419	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.018	-0.039	33.507	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.890	-0.909	36.202	0.104	0.104	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.011	-0.012	38.940	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.758	0.882	38.442	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.754	-0.838	32.840	0.150	0.150	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.818	-0.911	37.364	0.096	0.096	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.044	-0.009	34.026	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.046	0.018	32.095	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.018	-0.010	32.062	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.018	-0.014	28.614	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.028	0.012	29.957	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.020	0.018	24.059	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.010	-0.012	28.157	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.051	-0.017	23.342	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.011	0.006	26.719	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.031	-0.016	28.246	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.028	0.016	31.648	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.025	0.002	34.509	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.894	-0.916	35.220	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.086	-0.051	36.579	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.004	0.001	40.330	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.055	-0.043	41.550	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.015	-0.012	45.408	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.021	-0.003	48.355	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)