FMO DATABASE

FMODB ID: Z6N6N

Calculation Name: 3HH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HH0

Chain ID: A

ChEMBL ID:

UniProt ID: Q81H70

Base Structure: X-ray

Registration Date: 2023-06-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1074947.681423
FMO2-HF: Nuclear repulsion	1019762.616896
FMO2-HF: Total energy	-55185.064527
FMO2-MP2: Total energy	-55348.30488

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:1:LEU)

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

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.
-7.061	-1.426	3.071	-2.544	-6.164	-0.002

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.043

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	3	TRP	0	0.005	0.013	2.620	-3.031	0.901	1.140	-1.894	-3.178	-0.010
4	A	4	LEU	0	0.046	0.029	6.476	0.164	0.164	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.015	-0.030	10.072	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.016	-0.020	12.546	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.822	-0.902	8.292	-0.802	-0.802	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	0.000	7.157	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.029	-0.020	9.554	0.080	0.080	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.033	-0.011	12.152	0.055	0.055	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.006	0.007	6.601	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.026	-0.014	9.860	0.062	0.062	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.953	-0.961	11.782	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.006	0.009	14.854	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.015	-0.015	16.079	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.096	0.021	16.166	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.925	0.951	17.767	0.160	0.160	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.020	0.019	18.773	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.063	0.039	13.039	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.921	0.961	16.837	0.261	0.261	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.030	-0.009	19.319	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.053	0.016	16.495	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.825	-0.902	17.257	-0.399	-0.399	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.941	0.954	18.790	0.189	0.189	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.066	-0.034	22.117	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.042	-0.022	19.944	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	0.012	18.608	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.009	-0.014	12.083	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.862	0.959	15.213	0.346	0.346	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.041	-0.019	11.629	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.042	-0.053	9.428	0.150	0.150	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.892	-0.930	8.630	-0.713	-0.713	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.068	-0.045	10.662	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.014	0.014	12.101	0.068	0.068	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.851	-0.946	13.583	-0.169	-0.169	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.072	-0.031	16.562	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.023	-0.018	17.405	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.053	-0.026	14.563	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.882	0.935	13.111	0.414	0.414	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.008	0.001	7.579	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.019	-0.001	7.821	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.082	0.027	4.460	-1.125	-1.045	-0.001	-0.021	-0.059	0.000
43	A	43	LYS	1	0.901	0.936	2.315	-1.995	-0.720	1.930	-0.570	-2.636	0.008
44	A	44	ASP	-1	-0.884	-0.951	4.111	-0.724	-0.508	0.003	-0.049	-0.170	0.000
45	A	45	ASP	-1	-0.725	-0.834	7.423	-0.951	-0.951	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.043	-0.026	4.332	0.098	0.230	-0.001	-0.010	-0.121	0.000
47	A	47	TYR	0	0.043	0.031	5.923	0.307	0.307	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.045	0.034	9.481	0.066	0.066	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.016	0.009	10.406	0.063	0.063	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.015	-0.005	8.850	0.085	0.085	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.006	0.026	12.429	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.035	0.010	15.348	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.030	-0.028	15.105	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.015	-0.016	15.734	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.016	-0.004	18.293	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.950	0.981	20.385	0.177	0.177	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.053	-0.010	20.677	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.008	22.468	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.025	-0.016	24.858	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.024	0.003	24.191	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.059	-0.061	25.368	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.013	-0.024	22.110	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.026	0.022	23.886	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.805	-0.884	25.760	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	-0.013	19.961	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.013	0.007	21.197	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.027	0.001	22.119	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.026	0.012	20.138	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.024	-0.017	16.062	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.061	-0.013	18.293	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.100	-0.059	20.823	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.905	0.937	13.937	0.238	0.238	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.907	-0.946	19.151	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.009	0.003	21.791	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.838	-0.922	25.193	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.022	-0.012	27.979	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.924	-0.957	28.854	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.040	0.028	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.026	-0.018	23.322	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.021	-0.001	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.969	1.012	30.307	0.062	0.062	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.046	-0.045	27.399	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.030	-0.007	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.018	-0.009	29.342	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.004	0.001	32.957	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.024	0.010	28.192	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.938	0.964	31.550	0.043	0.043	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.915	-0.956	32.555	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	0.003	33.168	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.038	-0.025	29.269	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.000	0.007	33.826	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.038	0.029	37.021	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.821	-0.930	34.698	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.062	-0.018	35.174	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.927	-0.969	37.509	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.824	0.913	38.347	0.056	0.056	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.027	-0.025	35.877	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	0.019	40.272	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.919	0.959	42.465	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	0.007	42.361	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.018	0.013	39.831	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.024	0.014	44.095	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.011	-0.009	47.390	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.046	-0.028	43.117	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.904	-0.942	46.781	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.952	-0.959	49.234	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.058	-0.032	50.776	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.016	-0.001	48.896	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.919	0.960	51.632	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.893	0.944	54.517	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.020	0.002	54.831	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.028	0.011	52.447	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.888	0.928	55.483	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.920	-0.939	58.053	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.931	-0.955	57.738	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.901	0.938	56.949	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.060	0.044	53.826	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.035	-0.014	56.934	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.071	0.017	54.707	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.032	0.015	56.593	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.010	0.006	59.104	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.034	0.001	50.708	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.020	-0.011	54.574	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.023	0.014	55.619	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.002	-0.009	57.025	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.022	0.005	49.809	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	-0.011	52.041	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.010	0.003	55.270	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.023	0.018	51.263	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.047	-0.044	49.802	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.036	-0.012	52.953	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.921	-0.964	55.773	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.804	0.930	49.289	0.030	0.030	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-1.005	-0.997	52.879	-0.028	-0.028	0.000	0.000	0.000	0.000

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