FMO DATABASE

FMODB ID: 5JG9Z

Calculation Name: 3RHI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RHI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A7

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-445112.931918
FMO2-HF: Nuclear repulsion	412688.219931
FMO2-HF: Total energy	-32424.711988
FMO2-MP2: Total energy	-32520.487101

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-7.288	-2.767	1.201	-2.12	-3.603	0.004

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.009

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	A	6	LEU	0	0.011	0.016	3.317	-3.590	-1.326	0.071	-1.025	-1.310	0.005
4	A	7	ILE	0	0.005	-0.002	2.552	-3.979	-2.256	1.128	-0.898	-1.953	-0.001
5	A	8	LYS	1	0.938	0.974	3.752	0.603	1.137	0.002	-0.197	-0.340	0.000
6	A	9	ASN	0	0.038	0.018	6.091	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.017	-0.001	7.465	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.015	-0.014	7.998	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.006	-0.012	9.749	0.047	0.047	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.069	-0.047	11.562	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.027	-0.010	13.127	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.965	-0.955	14.356	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.000	0.015	11.321	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.011	0.000	11.727	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.048	0.007	5.382	0.203	0.203	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.955	0.991	7.545	0.387	0.387	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.866	-0.932	9.998	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.028	0.013	7.598	0.085	0.085	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.069	-0.054	6.481	0.118	0.118	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.054	0.031	7.705	0.156	0.156	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.023	0.025	11.220	0.068	0.068	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.014	-0.014	6.663	0.106	0.106	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.018	-0.022	9.469	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.039	0.019	11.348	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.018	0.009	12.396	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.007	-0.011	9.614	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.869	-0.912	12.983	0.089	0.089	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.018	-0.017	16.062	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	32	ILE	0	-0.041	-0.014	14.262	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.035	-0.030	15.406	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.020	-0.032	18.025	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.034	-0.013	20.913	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.044	-0.026	18.333	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.048	-0.020	22.007	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.024	-0.004	23.643	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.064	-0.028	25.625	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.913	-0.948	26.028	0.173	0.173	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.817	0.889	23.986	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.045	0.021	18.947	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.003	-0.005	21.055	0.045	0.045	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.006	0.006	16.750	0.006	0.006	0.000	0.000	0.000	0.000
42	A	45	ILE	0	0.047	0.012	20.905	0.014	0.014	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.020	0.016	21.439	0.023	0.023	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.016	0.013	13.754	0.034	0.034	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.039	0.001	19.223	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.076	-0.028	20.756	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.027	0.021	14.630	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.740	-0.854	20.536	0.203	0.203	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.073	0.044	22.445	0.015	0.015	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.809	0.897	24.749	-0.228	-0.228	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.752	-0.858	27.011	0.117	0.117	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.873	0.933	29.832	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.083	0.049	32.411	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.026	0.020	35.714	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.850	0.915	34.898	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.030	0.025	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.011	-0.001	41.204	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.816	0.913	41.958	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.061	0.027	41.740	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	PRO	0	-0.015	-0.019	39.000	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.016	0.003	39.922	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.007	-0.013	44.113	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.004	0.015	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.865	-0.922	46.507	0.025	0.025	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.893	-0.963	45.570	0.042	0.042	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.010	-0.009	37.777	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	GLN	0	-0.011	-0.013	39.947	0.005	0.005	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.035	-0.010	35.084	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.051	0.018	33.361	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.005	0.001	33.478	0.005	0.005	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.057	-0.034	28.235	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.895	0.919	26.596	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.003	0.013	22.896	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.044	0.027	19.219	0.008	0.008	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.028	-0.017	20.557	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.040	0.014	17.219	0.016	0.016	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.783	0.883	19.844	-0.271	-0.271	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.050	0.039	19.138	0.001	0.001	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.036	0.015	20.647	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.844	0.901	22.677	-0.254	-0.254	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.855	-0.933	21.720	0.343	0.343	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.028	0.014	15.638	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.854	0.914	19.536	-0.316	-0.316	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.796	-0.867	21.901	0.244	0.244	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.009	0.003	18.955	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.022	0.002	16.727	0.025	0.025	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.796	0.904	19.339	-0.280	-0.280	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)