FMO DATABASE

FMODB ID: R9988

Calculation Name: 4H61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H61

Chain ID: A

ChEMBL ID:

UniProt ID: Q9US45

Base Structure: X-ray

Registration Date: 2023-06-21

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1278537.140977
FMO2-HF: Nuclear repulsion	1220840.77917
FMO2-HF: Total energy	-57696.361806
FMO2-MP2: Total energy	-57860.676097

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-5.062	-0.565	1.044	-2.077	-3.464	0.003

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.018

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	10	ASP	-1	-0.813	-0.883	3.203	-8.509	-4.672	1.028	-1.958	-2.907	0.003
4	A	11	LEU	0	0.006	-0.005	3.289	0.191	0.851	0.016	-0.119	-0.557	0.000
5	A	12	THR	0	-0.094	-0.081	6.105	0.772	0.772	0.000	0.000	0.000	0.000
6	A	13	SER	0	-0.043	-0.023	8.803	0.494	0.494	0.000	0.000	0.000	0.000
7	A	14	ILE	0	-0.018	0.000	7.052	0.238	0.238	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.002	-0.005	10.692	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	16	TRP	0	-0.002	0.000	10.958	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.838	0.901	13.132	0.542	0.542	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.010	0.016	14.510	0.034	0.034	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.052	0.013	17.774	0.020	0.020	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.840	-0.934	18.816	-0.347	-0.347	0.000	0.000	0.000	0.000
14	A	21	TRP	0	-0.011	-0.005	19.471	0.006	0.006	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.006	-0.010	21.124	0.018	0.018	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.033	-0.019	23.473	0.027	0.027	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.018	0.002	24.374	0.026	0.026	0.000	0.000	0.000	0.000
18	A	25	MET	0	-0.040	-0.007	23.178	0.027	0.027	0.000	0.000	0.000	0.000
19	A	26	GLY	0	-0.017	0.000	26.627	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	GLY	0	-0.020	-0.011	26.455	0.005	0.005	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.058	-0.028	20.834	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.898	0.935	24.779	0.319	0.319	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.004	-0.008	24.537	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.855	-0.928	24.558	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.037	0.017	23.353	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	33	VAL	0	0.026	0.023	19.350	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.032	-0.028	16.997	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.883	-0.935	17.155	-0.464	-0.464	0.000	0.000	0.000	0.000
29	A	36	TYR	0	-0.019	-0.022	17.326	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.026	-0.026	11.119	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	38	SER	0	-0.015	-0.015	12.726	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	39	GLN	0	-0.041	-0.002	12.995	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	40	SER	0	-0.020	-0.012	10.996	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.017	-0.016	5.665	0.017	0.017	0.000	0.000	0.000	0.000
35	A	42	PHE	0	-0.031	-0.018	5.539	-1.608	-1.608	0.000	0.000	0.000	0.000
36	A	43	TYR	0	-0.050	-0.025	7.744	0.072	0.072	0.000	0.000	0.000	0.000
37	A	44	SER	0	-0.004	-0.010	7.925	-0.299	-0.299	0.000	0.000	0.000	0.000
38	A	45	HIS	0	0.065	0.024	9.545	0.158	0.158	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.926	0.962	9.120	0.186	0.186	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.054	-0.018	13.204	0.094	0.094	0.000	0.000	0.000	0.000
41	A	48	ASN	0	0.041	-0.003	14.809	0.059	0.059	0.000	0.000	0.000	0.000
42	A	49	ASN	0	0.025	0.007	16.258	0.034	0.034	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.711	-0.813	15.147	-0.445	-0.445	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.060	-0.019	17.310	0.060	0.060	0.000	0.000	0.000	0.000
45	A	52	LEU	0	0.037	-0.005	20.011	0.041	0.041	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.869	0.938	16.896	0.454	0.454	0.000	0.000	0.000	0.000
47	A	54	MET	0	-0.009	-0.011	19.772	0.037	0.037	0.000	0.000	0.000	0.000
48	A	55	GLN	0	0.004	0.006	22.676	0.038	0.038	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.035	-0.008	25.152	0.015	0.015	0.000	0.000	0.000	0.000
50	A	57	GLN	0	0.033	-0.002	22.194	0.029	0.029	0.000	0.000	0.000	0.000
51	A	58	PHE	0	-0.055	-0.014	26.040	0.020	0.020	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.069	-0.044	27.717	0.027	0.027	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.028	0.000	29.879	0.004	0.004	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.021	-0.006	30.131	0.004	0.004	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.842	-0.912	29.651	-0.215	-0.215	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.048	-0.030	26.374	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.032	0.026	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.809	-0.912	28.365	-0.324	-0.324	0.000	0.000	0.000	0.000
59	A	66	LEU	0	0.054	0.031	20.886	0.001	0.001	0.000	0.000	0.000	0.000
60	A	67	ASN	0	-0.047	-0.040	24.621	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.058	-0.029	25.818	0.011	0.011	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.012	-0.008	25.633	0.020	0.020	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.043	-0.026	20.475	0.006	0.006	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.927	0.970	24.013	0.235	0.235	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.938	0.979	26.647	0.186	0.186	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.031	0.002	22.433	0.020	0.020	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.036	0.021	22.113	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	75	GLY	0	0.006	0.015	18.129	0.028	0.028	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.031	-0.030	11.917	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	77	GLN	0	0.002	-0.008	15.310	0.036	0.036	0.000	0.000	0.000	0.000
71	A	78	PHE	0	-0.032	-0.022	10.337	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.050	0.035	16.411	0.084	0.084	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.044	0.019	19.038	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	81	ILE	0	-0.036	-0.018	20.276	0.040	0.040	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.027	-0.018	22.965	0.038	0.038	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.798	-0.881	23.713	-0.430	-0.430	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.864	0.927	25.988	0.395	0.395	0.000	0.000	0.000	0.000
78	A	85	PRO	0	0.045	0.064	27.510	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	86	PRO	0	0.002	-0.011	27.860	0.015	0.015	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.004	-0.014	25.928	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.005	-0.005	22.414	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	89	TRP	0	0.029	0.013	20.988	0.030	0.030	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.045	-0.018	18.897	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.021	0.020	15.355	0.048	0.048	0.000	0.000	0.000	0.000
85	A	92	GLN	0	-0.001	-0.014	16.144	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.912	0.974	8.193	2.553	2.553	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.012	-0.021	14.275	0.010	0.010	0.000	0.000	0.000	0.000
88	A	95	ASN	0	0.011	-0.004	16.093	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.825	0.924	17.541	0.379	0.379	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.003	-0.003	20.891	0.022	0.022	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.042	0.004	23.314	0.030	0.030	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.874	-0.923	25.901	-0.214	-0.214	0.000	0.000	0.000	0.000
93	A	100	ASN	0	-0.061	-0.039	28.469	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.845	-0.885	25.466	-0.247	-0.247	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.007	-0.008	20.570	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.946	0.985	15.795	0.698	0.698	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.008	0.004	17.830	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.101	-0.051	12.562	0.013	0.013	0.000	0.000	0.000	0.000
99	A	106	THR	0	0.041	0.002	9.873	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.012	0.006	13.342	0.089	0.089	0.000	0.000	0.000	0.000
101	A	108	TYR	0	0.010	0.017	8.951	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	109	PHE	0	-0.008	-0.014	14.483	0.147	0.147	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.046	0.022	16.121	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.012	-0.013	18.339	0.090	0.090	0.000	0.000	0.000	0.000
105	A	112	ASN	0	0.030	0.015	20.557	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.830	-0.917	20.150	-0.425	-0.425	0.000	0.000	0.000	0.000
107	A	114	ASN	0	0.010	0.024	17.168	0.004	0.004	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.034	-0.003	12.598	0.002	0.002	0.000	0.000	0.000	0.000
109	A	116	TYR	0	0.037	0.009	11.912	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	117	MET	0	-0.049	-0.007	8.626	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.006	0.014	12.338	0.127	0.127	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.054	0.009	14.754	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	120	ASN	0	0.047	0.009	14.436	0.115	0.115	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.036	0.012	16.273	0.043	0.043	0.000	0.000	0.000	0.000
115	A	122	TYR	0	0.063	0.029	18.569	0.056	0.056	0.000	0.000	0.000	0.000
116	A	123	THR	0	0.036	0.018	15.704	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.038	-0.015	18.309	0.073	0.073	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.016	-0.009	20.712	0.058	0.058	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.055	0.039	20.466	0.047	0.047	0.000	0.000	0.000	0.000
120	A	127	THR	0	-0.042	-0.029	19.686	0.056	0.056	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.952	0.981	22.592	0.456	0.456	0.000	0.000	0.000	0.000
122	A	129	MET	0	0.029	0.029	25.427	0.038	0.038	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.008	-0.005	22.813	0.027	0.027	0.000	0.000	0.000	0.000
124	A	131	ASN	0	0.012	-0.002	24.076	0.039	0.039	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.018	0.024	27.537	0.027	0.027	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.016	-0.014	29.543	0.023	0.023	0.000	0.000	0.000	0.000
127	A	134	TYR	0	0.015	-0.014	24.958	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.087	-0.041	30.491	0.021	0.021	0.000	0.000	0.000	0.000
129	A	136	PHE	0	0.019	0.009	32.938	0.017	0.017	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.050	0.007	31.878	0.004	0.004	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.891	0.932	29.414	0.233	0.233	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.048	-0.013	35.566	0.014	0.014	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.002	-0.002	38.416	0.009	0.009	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.075	-0.031	37.167	0.009	0.009	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.931	0.956	39.840	0.128	0.128	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.046	-0.012	42.617	0.005	0.005	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.946	-0.947	44.980	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)