FMO DATABASE

FMODB ID: 4JZLN

Calculation Name: 3I7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I7M

Chain ID: A

ChEMBL ID:

UniProt ID: Q03R62

Base Structure: X-ray

Registration Date: 2023-09-23

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1251962.806748
FMO2-HF: Nuclear repulsion	1198719.342146
FMO2-HF: Total energy	-53243.464602
FMO2-MP2: Total energy	-53399.859466

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-54.824	-59.508	36.937	-18.236	-14.017	-0.082

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.060

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	4	LEU	0	0.048	0.024	2.878	-3.436	-0.576	0.196	-1.366	-1.690	0.007
4	A	5	GLU	-1	-0.781	-0.853	1.648	-52.858	-61.472	36.721	-16.528	-11.579	-0.090
5	A	6	GLN	0	-0.035	-0.021	3.347	-0.301	0.650	0.021	-0.334	-0.639	0.001
6	A	7	ILE	0	0.024	0.006	5.120	0.183	0.302	-0.001	-0.008	-0.109	0.000
7	A	8	GLN	0	-0.030	0.019	6.642	-0.457	-0.457	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.036	0.013	7.011	0.269	0.269	0.000	0.000	0.000	0.000
9	A	10	TRP	0	-0.010	-0.002	8.869	0.183	0.183	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.010	-0.003	11.102	0.105	0.105	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.043	0.027	12.096	0.046	0.046	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.108	-0.064	10.687	0.102	0.102	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.795	0.900	14.398	0.220	0.220	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.018	-0.002	16.909	0.054	0.054	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.006	0.003	16.239	0.031	0.031	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.008	0.005	16.751	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.021	-0.014	15.059	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.012	-0.017	12.840	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.017	-0.005	14.374	0.045	0.045	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.015	-0.016	11.157	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.028	-0.009	15.569	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.041	-0.016	16.838	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.050	0.028	16.350	0.036	0.036	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.850	0.902	16.267	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.013	-0.035	12.154	0.049	0.049	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.012	-0.002	11.707	0.099	0.099	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.804	-0.846	11.770	0.407	0.407	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.019	-0.031	8.905	0.148	0.148	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.072	-0.049	6.628	0.148	0.148	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.053	-0.040	7.217	0.203	0.203	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.005	0.000	9.829	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.020	-0.003	12.639	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.019	0.008	15.187	0.013	0.013	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.034	-0.027	17.808	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.938	-0.963	20.455	0.165	0.165	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.038	-0.037	23.287	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.063	0.045	22.972	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.944	-0.976	26.133	0.072	0.072	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.804	0.881	25.892	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.003	0.003	22.148	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.018	0.007	17.295	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.042	-0.019	17.296	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.001	0.007	9.635	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.045	-0.013	13.727	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.035	0.009	8.578	0.053	0.053	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.012	0.003	10.877	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.018	-0.005	10.578	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.915	-0.965	11.126	-0.559	-0.559	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.035	-0.015	11.335	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.871	-0.939	9.402	-0.398	-0.398	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.052	-0.017	7.559	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.041	-0.032	10.718	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.025	0.020	11.522	0.030	0.030	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.025	-0.017	14.993	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.047	0.018	18.749	0.020	0.020	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.031	0.024	20.662	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.004	-0.011	23.087	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.030	-0.023	24.300	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.869	-0.935	20.670	0.167	0.167	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.048	-0.029	19.448	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.966	-0.971	18.984	0.122	0.122	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.092	0.042	18.647	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.013	-0.007	14.464	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.917	0.962	14.541	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.947	-0.968	15.061	0.170	0.170	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.073	-0.039	12.140	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.017	-0.007	11.194	0.057	0.057	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.038	-0.019	7.838	0.085	0.085	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.031	-0.025	6.208	0.105	0.105	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.014	0.014	6.084	-0.097	-0.097	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.029	-0.016	11.439	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.027	0.017	14.473	0.053	0.053	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.086	-0.031	16.934	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.025	0.009	20.139	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.018	-0.008	22.922	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.017	-0.009	26.077	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.806	-0.881	29.426	0.070	0.070	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.045	-0.023	31.260	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.862	-0.914	29.237	0.032	0.032	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.015	-0.004	29.776	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.051	0.018	25.236	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.043	0.009	23.478	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.007	0.014	25.654	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.022	0.023	24.941	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.028	-0.009	20.038	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.030	0.002	21.586	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.927	-0.962	23.654	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.021	0.007	19.220	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.012	-0.002	18.600	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.907	0.956	20.343	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.053	-0.033	21.706	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.843	0.924	15.167	0.016	0.016	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.021	-0.007	19.269	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.000	0.013	17.727	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.020	-0.021	21.189	0.027	0.027	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.055	-0.023	20.893	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.856	-0.932	22.366	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	99	HIS	1	0.819	0.891	21.375	0.098	0.098	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.021	0.016	19.133	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.048	-0.013	16.410	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.020	0.012	17.844	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.697	-0.833	16.105	0.235	0.235	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.843	0.901	19.394	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.005	0.011	22.234	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.021	-0.001	20.947	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.043	-0.008	21.672	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.055	0.011	23.774	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.059	0.017	27.250	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.049	0.027	29.402	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.831	0.913	24.585	-0.101	-0.101	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.006	0.005	25.050	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.920	-0.968	26.114	0.017	0.017	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.033	-0.010	28.140	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.007	-0.011	21.208	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.006	-0.010	25.781	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.031	-0.007	27.234	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.062	-0.022	26.610	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.021	-0.005	22.298	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.010	0.011	27.717	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.030	-0.026	28.564	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.021	0.045	24.977	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.024	-0.023	24.972	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.055	0.025	22.124	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.844	-0.900	23.982	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.004	0.006	18.614	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.799	-0.889	20.210	0.083	0.083	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.017	-0.002	12.299	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.029	-0.048	15.887	0.026	0.026	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.019	0.015	17.417	0.015	0.015	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.027	-0.020	8.681	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.004	-0.014	11.690	0.030	0.030	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.919	-0.963	13.582	0.183	0.183	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.059	-0.022	14.414	0.043	0.043	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.083	0.007	6.996	0.155	0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)