FMO DATABASE

FMODB ID: N1G6Q

Calculation Name: 4HZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HZ9

Chain ID: B

ChEMBL ID:

UniProt ID: C6BHF2

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1080742.966146
FMO2-HF: Nuclear repulsion	1031881.069568
FMO2-HF: Total energy	-48861.896578
FMO2-MP2: Total energy	-49007.882268

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(B:29:GLN)

Summations of interaction energy for fragment #1(B:29:GLN)

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.
-7.462	-2.625	2.594	-2.431	-5.004	-0.006

Interaction energy analysis for fragmet #1(B:29:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.000

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	B	31	SER	0	0.018	0.024	2.340	-4.972	-1.496	1.685	-1.909	-3.253	-0.004
4	B	32	PRO	0	0.030	0.014	3.689	0.073	0.287	0.002	0.033	-0.250	0.000
5	B	33	GLU	-1	-0.740	-0.879	4.172	-2.683	-2.470	-0.001	-0.014	-0.199	0.000
6	B	34	ALA	0	-0.040	-0.015	2.455	-1.169	-0.364	0.909	-0.519	-1.196	-0.002
7	B	35	ALA	0	-0.013	-0.015	4.614	1.476	1.605	-0.001	-0.022	-0.106	0.000
8	B	36	ALA	0	0.014	0.014	7.178	0.376	0.376	0.000	0.000	0.000	0.000
9	B	37	ILE	0	0.034	0.012	5.032	0.193	0.193	0.000	0.000	0.000	0.000
10	B	38	SER	0	-0.038	-0.012	6.287	0.609	0.609	0.000	0.000	0.000	0.000
11	B	39	PHE	0	0.004	0.007	8.986	0.188	0.188	0.000	0.000	0.000	0.000
12	B	40	TYR	0	0.026	-0.026	11.996	0.110	0.110	0.000	0.000	0.000	0.000
13	B	41	THR	0	-0.027	-0.009	11.403	0.073	0.073	0.000	0.000	0.000	0.000
14	B	42	TRP	0	-0.011	-0.009	13.086	0.095	0.095	0.000	0.000	0.000	0.000
15	B	43	PHE	0	-0.014	-0.013	14.883	0.055	0.055	0.000	0.000	0.000	0.000
16	B	44	ILE	0	0.030	0.009	16.568	0.049	0.049	0.000	0.000	0.000	0.000
17	B	45	GLN	0	-0.071	-0.035	16.306	0.053	0.053	0.000	0.000	0.000	0.000
18	B	46	HIS	0	-0.099	-0.038	18.072	0.077	0.077	0.000	0.000	0.000	0.000
19	B	47	ASP	-1	-0.827	-0.884	21.214	-0.289	-0.289	0.000	0.000	0.000	0.000
20	B	48	SER	0	0.003	0.004	23.300	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	49	ASP	-1	-0.886	-0.943	26.521	-0.175	-0.175	0.000	0.000	0.000	0.000
22	B	50	GLN	0	-0.143	-0.077	28.477	0.007	0.007	0.000	0.000	0.000	0.000
23	B	51	THR	0	-0.091	-0.071	24.015	0.015	0.015	0.000	0.000	0.000	0.000
24	B	52	TYR	0	0.047	0.002	24.363	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	53	PRO	0	0.069	0.041	19.638	0.026	0.026	0.000	0.000	0.000	0.000
26	B	54	LEU	0	-0.017	-0.003	21.747	0.020	0.020	0.000	0.000	0.000	0.000
27	B	55	SER	0	-0.024	-0.025	23.482	0.020	0.020	0.000	0.000	0.000	0.000
28	B	56	GLU	-1	-0.862	-0.885	21.158	-0.120	-0.120	0.000	0.000	0.000	0.000
29	B	57	PRO	0	-0.008	-0.007	21.908	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	58	ASP	-1	-0.908	-0.966	17.199	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	59	ILE	0	-0.012	0.002	17.000	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	60	GLU	-1	-0.887	-0.954	17.587	-0.109	-0.109	0.000	0.000	0.000	0.000
33	B	61	ARG	1	0.865	0.932	14.022	-0.052	-0.052	0.000	0.000	0.000	0.000
34	B	62	TYR	0	-0.018	-0.005	10.687	0.039	0.039	0.000	0.000	0.000	0.000
35	B	63	VAL	0	-0.019	0.009	13.986	-0.081	-0.081	0.000	0.000	0.000	0.000
36	B	64	ALA	0	-0.024	-0.017	17.031	0.050	0.050	0.000	0.000	0.000	0.000
37	B	65	THR	0	0.068	0.023	19.158	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	66	ASP	-1	-0.904	-0.953	22.286	-0.093	-0.093	0.000	0.000	0.000	0.000
39	B	67	THR	0	-0.050	-0.028	21.132	0.004	0.004	0.000	0.000	0.000	0.000
40	B	68	VAL	0	0.026	0.021	21.041	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	69	GLY	0	-0.004	0.001	23.570	0.003	0.003	0.000	0.000	0.000	0.000
42	B	70	ARG	1	0.843	0.914	26.653	0.154	0.154	0.000	0.000	0.000	0.000
43	B	71	LEU	0	0.014	0.019	22.723	0.001	0.001	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.893	0.943	24.267	0.127	0.127	0.000	0.000	0.000	0.000
45	B	73	ASN	0	-0.011	0.005	28.488	0.013	0.013	0.000	0.000	0.000	0.000
46	B	74	ASP	-1	-0.841	-0.927	28.954	-0.161	-0.161	0.000	0.000	0.000	0.000
47	B	75	TYR	0	-0.023	-0.031	25.379	0.000	0.000	0.000	0.000	0.000	0.000
48	B	76	ALA	0	-0.021	-0.004	30.953	0.004	0.004	0.000	0.000	0.000	0.000
49	B	77	HIS	0	-0.094	-0.038	33.750	0.014	0.014	0.000	0.000	0.000	0.000
50	B	78	ALA	0	-0.042	-0.020	35.247	0.002	0.002	0.000	0.000	0.000	0.000
51	B	79	GLY	0	0.025	0.021	32.951	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	80	PRO	0	-0.011	-0.004	28.277	0.002	0.002	0.000	0.000	0.000	0.000
53	B	81	PRO	0	0.033	0.009	28.109	0.005	0.005	0.000	0.000	0.000	0.000
54	B	82	ASN	0	-0.058	-0.041	28.498	0.002	0.002	0.000	0.000	0.000	0.000
55	B	83	GLY	0	-0.018	-0.004	31.391	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	84	VAL	0	-0.028	0.013	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	85	ASP	-1	-0.711	-0.830	22.726	-0.345	-0.345	0.000	0.000	0.000	0.000
58	B	86	TYR	0	0.016	-0.006	21.338	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	87	PHE	0	0.012	-0.026	18.541	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	88	LEU	0	0.025	0.023	18.396	-0.077	-0.077	0.000	0.000	0.000	0.000
61	B	89	LYS	1	0.783	0.900	20.800	0.354	0.354	0.000	0.000	0.000	0.000
62	B	90	VAL	0	0.017	0.013	23.557	0.012	0.012	0.000	0.000	0.000	0.000
63	B	91	GLN	0	-0.021	-0.019	25.827	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	92	ASP	-1	-0.913	-0.955	27.964	-0.241	-0.241	0.000	0.000	0.000	0.000
65	B	93	TYR	0	-0.087	-0.083	21.421	-0.035	-0.035	0.000	0.000	0.000	0.000
66	B	94	ASP	-1	-0.830	-0.896	24.624	-0.320	-0.320	0.000	0.000	0.000	0.000
67	B	95	SER	0	0.035	0.006	22.367	-0.042	-0.042	0.000	0.000	0.000	0.000
68	B	96	ARG	1	0.942	0.964	20.888	0.282	0.282	0.000	0.000	0.000	0.000
69	B	97	ASP	-1	-0.855	-0.942	20.406	-0.509	-0.509	0.000	0.000	0.000	0.000
70	B	98	TRP	0	0.080	0.017	18.832	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	99	LEU	0	-0.053	-0.011	15.655	-0.094	-0.094	0.000	0.000	0.000	0.000
72	B	100	ALA	0	-0.068	-0.027	15.366	-0.094	-0.094	0.000	0.000	0.000	0.000
73	B	101	HIS	0	-0.092	-0.042	15.321	-0.031	-0.031	0.000	0.000	0.000	0.000
74	B	102	ILE	0	0.047	0.041	11.383	0.027	0.027	0.000	0.000	0.000	0.000
75	B	103	GLN	0	-0.030	-0.015	11.159	-0.183	-0.183	0.000	0.000	0.000	0.000
76	B	104	VAL	0	-0.002	0.009	6.543	0.071	0.071	0.000	0.000	0.000	0.000
77	B	105	GLN	0	-0.037	-0.017	9.653	0.005	0.005	0.000	0.000	0.000	0.000
78	B	106	ARG	1	0.913	0.943	7.644	0.147	0.147	0.000	0.000	0.000	0.000
79	B	107	ALA	0	0.007	-0.007	8.876	0.184	0.184	0.000	0.000	0.000	0.000
80	B	108	LEU	0	-0.045	-0.013	10.820	0.197	0.197	0.000	0.000	0.000	0.000
81	B	109	MET	0	-0.032	-0.012	11.756	-0.090	-0.090	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.009	0.006	14.614	0.063	0.063	0.000	0.000	0.000	0.000
83	B	111	GLY	0	0.003	0.003	18.044	0.003	0.003	0.000	0.000	0.000	0.000
84	B	112	ASP	-1	-0.914	-0.971	15.677	-0.120	-0.120	0.000	0.000	0.000	0.000
85	B	113	VAL	0	-0.048	-0.018	15.086	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	114	ALA	0	-0.010	-0.005	10.875	0.008	0.008	0.000	0.000	0.000	0.000
87	B	115	VAL	0	0.012	-0.004	12.921	-0.025	-0.025	0.000	0.000	0.000	0.000
88	B	116	VAL	0	0.007	-0.009	9.320	-0.032	-0.032	0.000	0.000	0.000	0.000
89	B	117	PRO	0	-0.005	0.011	12.101	0.067	0.067	0.000	0.000	0.000	0.000
90	B	118	VAL	0	-0.022	-0.014	11.383	-0.265	-0.265	0.000	0.000	0.000	0.000
91	B	119	SER	0	-0.003	-0.008	13.611	0.136	0.136	0.000	0.000	0.000	0.000
92	B	120	PHE	0	-0.005	-0.006	14.954	-0.131	-0.131	0.000	0.000	0.000	0.000
93	B	121	GLY	0	0.042	0.027	17.581	0.072	0.072	0.000	0.000	0.000	0.000
94	B	122	SER	0	-0.092	-0.049	19.196	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	123	GLN	0	-0.034	-0.029	20.953	0.010	0.010	0.000	0.000	0.000	0.000
96	B	124	ASP	-1	-0.982	-0.985	23.928	-0.304	-0.304	0.000	0.000	0.000	0.000
97	B	125	PRO	0	-0.016	-0.003	19.081	0.001	0.001	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.008	0.021	20.575	0.032	0.032	0.000	0.000	0.000	0.000
99	B	127	HIS	0	0.009	0.007	18.313	-0.119	-0.119	0.000	0.000	0.000	0.000
100	B	128	VAL	0	-0.004	0.006	16.088	0.064	0.064	0.000	0.000	0.000	0.000
101	B	129	LEU	0	-0.033	-0.022	16.300	-0.088	-0.088	0.000	0.000	0.000	0.000
102	B	130	VAL	0	0.036	0.018	13.103	0.078	0.078	0.000	0.000	0.000	0.000
103	B	131	PHE	0	0.003	0.000	14.465	-0.039	-0.039	0.000	0.000	0.000	0.000
104	B	132	LEU	0	0.005	0.004	10.175	0.025	0.025	0.000	0.000	0.000	0.000
105	B	133	LYS	1	0.948	0.971	13.700	0.185	0.185	0.000	0.000	0.000	0.000
106	B	134	ARG	1	0.860	0.924	10.024	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	135	VAL	0	0.004	0.012	13.564	0.024	0.024	0.000	0.000	0.000	0.000
108	B	136	ASP	-1	-0.840	-0.917	14.646	0.128	0.128	0.000	0.000	0.000	0.000
109	B	137	ALA	0	-0.042	-0.023	10.532	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	138	THR	0	-0.046	-0.023	9.738	0.025	0.025	0.000	0.000	0.000	0.000
111	B	139	TRP	0	-0.006	-0.003	6.938	-0.055	-0.055	0.000	0.000	0.000	0.000
112	B	140	LYS	1	0.894	0.972	10.841	0.074	0.074	0.000	0.000	0.000	0.000
113	B	141	ILE	0	0.060	0.012	13.296	-0.027	-0.027	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.043	-0.029	15.544	0.074	0.074	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.903	0.951	18.178	0.317	0.317	0.000	0.000	0.000	0.000
116	B	144	ILE	0	-0.007	0.016	17.330	-0.058	-0.058	0.000	0.000	0.000	0.000
117	B	145	ASP	-1	-0.936	-0.965	19.552	-0.272	-0.272	0.000	0.000	0.000	0.000
118	B	146	ASP	-1	-0.837	-0.904	20.512	-0.351	-0.351	0.000	0.000	0.000	0.000
119	B	147	THR	0	-0.041	-0.033	21.480	0.011	0.011	0.000	0.000	0.000	0.000
120	B	148	TRP	0	-0.070	-0.035	24.130	0.030	0.030	0.000	0.000	0.000	0.000
121	B	149	GLU	-1	-0.952	-0.969	27.811	-0.169	-0.169	0.000	0.000	0.000	0.000
122	B	150	TYR	0	-0.026	-0.018	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.949	0.986	30.929	0.196	0.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLN)