FMO DATABASE

FMODB ID: 5J6NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1254442.464349
FMO2-HF: Nuclear repulsion	1201198.681009
FMO2-HF: Total energy	-53243.78334
FMO2-MP2: Total energy	-53400.12174

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.
-56.053	-59.905	35.666	-18.03	-13.785	-0.09

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 : -0.001 / q_NPA : -0.052

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	0.043	0.026	2.794	-5.058	-1.452	0.434	-1.819	-2.222	0.010
4	A	5	GLU	-1	-0.783	-0.852	1.631	-53.114	-61.476	35.226	-15.938	-10.926	-0.100
5	A	6	GLN	0	-0.035	-0.019	3.533	0.265	1.056	0.007	-0.265	-0.533	0.000
6	A	7	ILE	0	0.053	0.023	5.312	0.130	0.243	-0.001	-0.008	-0.104	0.000
7	A	8	GLN	0	-0.035	0.017	6.804	-0.441	-0.441	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.029	0.006	7.183	0.307	0.307	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.012	0.006	9.011	0.178	0.178	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.003	-0.006	11.175	0.113	0.113	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.030	0.016	12.287	0.051	0.051	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.127	-0.072	10.895	0.122	0.122	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.797	0.898	14.667	0.197	0.197	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.008	-0.006	17.350	0.048	0.048	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.002	0.017	16.262	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.003	0.004	16.929	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.021	-0.008	15.208	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.008	-0.023	12.698	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.021	-0.010	14.212	0.038	0.038	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.002	-0.005	11.167	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.005	-0.018	15.513	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.025	-0.001	16.664	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.026	0.013	16.117	0.047	0.047	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.827	0.899	15.922	-0.266	-0.266	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.023	-0.036	12.073	0.056	0.056	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.035	0.015	11.372	0.117	0.117	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.824	-0.865	11.392	0.443	0.443	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.013	-0.033	9.042	0.163	0.163	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.056	-0.040	6.494	0.185	0.185	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.062	-0.037	6.773	0.233	0.233	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.005	0.008	9.284	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.001	-0.009	12.254	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.004	0.004	14.719	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.007	-0.003	17.136	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.911	-0.969	19.923	0.181	0.181	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.029	-0.031	22.532	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.023	0.028	22.165	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.929	-0.963	25.334	0.080	0.080	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.800	0.869	25.572	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.017	-0.012	21.740	0.010	0.010	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.020	0.026	17.037	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.036	-0.024	17.123	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.010	0.001	9.443	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.036	-0.010	13.306	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.008	-0.001	8.393	0.048	0.048	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.038	0.019	10.826	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.031	-0.007	10.794	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.867	-0.943	11.778	-0.547	-0.547	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.062	-0.032	11.661	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.853	-0.934	9.679	-0.564	-0.564	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.050	-0.021	7.379	0.035	0.035	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.061	-0.044	10.629	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.023	0.024	11.161	0.050	0.050	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.020	-0.021	14.683	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.050	0.030	18.457	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.039	0.021	20.596	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.024	-0.026	23.022	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.025	-0.014	24.097	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.853	-0.936	20.236	0.172	0.172	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.035	-0.025	19.085	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.964	-0.968	18.825	0.094	0.094	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.066	0.024	18.320	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.031	-0.012	14.274	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.898	0.966	14.173	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.922	-0.958	14.427	0.155	0.155	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.070	-0.040	11.347	0.018	0.018	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.005	0.005	10.889	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.039	-0.024	7.705	0.069	0.069	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.059	-0.038	5.324	0.087	0.087	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.023	0.024	5.779	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.015	-0.014	11.109	0.043	0.043	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.017	0.007	13.963	0.058	0.058	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.069	-0.026	16.414	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.031	0.010	19.778	0.022	0.022	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.000	0.003	22.850	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.026	0.000	26.038	0.010	0.010	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.814	-0.886	29.298	0.068	0.068	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.043	-0.016	30.959	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.855	-0.912	28.974	0.022	0.022	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.011	-0.007	29.362	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.047	0.021	24.702	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.038	0.010	23.201	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.024	0.019	25.154	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.007	0.016	24.493	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.008	0.001	19.643	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.024	-0.001	21.057	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.866	-0.926	23.318	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.024	0.000	18.727	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.020	0.004	18.312	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.858	0.924	20.024	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.049	-0.031	21.423	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.849	0.932	14.535	0.070	0.070	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.029	-0.014	19.135	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.013	0.008	17.866	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.002	-0.026	21.281	0.029	0.029	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.048	-0.026	20.825	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.826	-0.908	22.669	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	99	HIS	1	0.785	0.868	21.319	0.100	0.100	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.014	0.007	18.785	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.027	0.002	16.175	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.016	0.005	17.485	0.016	0.016	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.663	-0.821	15.986	0.283	0.283	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.820	0.906	19.133	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.004	0.012	21.638	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.028	-0.013	20.606	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.009	0.002	21.237	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.015	0.001	23.253	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.028	0.008	27.003	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.071	0.036	28.737	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.801	0.892	24.521	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.002	0.012	24.584	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.912	-0.966	25.805	0.022	0.022	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.020	-0.005	27.988	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.002	-0.002	21.014	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.014	-0.018	25.593	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.042	-0.020	27.251	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.082	-0.030	26.219	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.015	-0.010	22.050	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.003	0.008	27.675	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.027	-0.017	28.464	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.003	0.036	25.063	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.033	-0.024	24.830	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.059	0.031	21.732	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.779	-0.872	23.646	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.038	-0.020	18.438	0.010	0.010	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.810	-0.896	20.124	0.109	0.109	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.001	0.005	12.248	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.031	-0.039	15.892	0.032	0.032	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.000	-0.028	17.074	0.022	0.022	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.053	-0.027	8.834	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.001	-0.018	11.650	0.044	0.044	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.895	-0.919	13.339	0.225	0.225	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.031	-0.013	14.713	0.058	0.058	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.098	-0.002	7.006	0.183	0.183	0.000	0.000	0.000	0.000

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