FMO DATABASE

FMODB ID: QYNYY

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	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	-1075493.823956
FMO2-HF: Nuclear repulsion	1020307.291485
FMO2-HF: Total energy	-55186.532471
FMO2-MP2: Total energy	-55349.604749

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.
-9.315	-2.638	4.376	-3.119	-7.933	0.001

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 : -0.007 / q_NPA : -0.008

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	-0.002	0.005	2.629	-3.321	0.793	2.210	-2.194	-4.129	-0.005
4	A	4	LEU	0	0.074	0.039	6.520	0.134	0.134	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	-0.021	10.203	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.015	-0.033	12.562	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.857	-0.908	8.577	-0.923	-0.923	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	-0.003	7.162	0.103	0.103	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.032	-0.021	9.360	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	-0.014	11.874	0.076	0.076	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.035	-0.008	6.242	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.001	-0.002	9.563	0.107	0.107	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.926	-0.947	11.781	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.033	-0.007	14.853	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.011	0.002	15.826	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.092	0.028	15.571	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.917	0.956	17.494	0.155	0.155	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	0.014	19.096	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.051	0.043	13.019	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.930	0.960	16.838	0.334	0.334	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.025	-0.006	19.370	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.086	0.027	15.984	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.793	-0.881	17.057	-0.518	-0.518	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.945	0.969	18.549	0.230	0.230	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.049	-0.025	21.787	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.014	0.001	19.791	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.013	0.009	18.140	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.021	-0.029	11.633	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.840	0.927	15.360	0.404	0.404	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.055	-0.014	11.346	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.031	-0.065	8.905	0.194	0.194	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.885	-0.929	8.704	-1.702	-1.702	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.087	-0.060	10.777	0.098	0.098	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.004	0.005	12.789	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.877	-0.942	13.823	-0.487	-0.487	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.047	-0.017	16.933	0.062	0.062	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.024	-0.015	17.809	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.044	-0.027	14.419	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.865	0.932	13.152	0.481	0.481	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	0.005	8.210	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.006	0.000	8.157	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.047	0.013	4.240	-1.084	-0.947	-0.001	-0.031	-0.105	0.000
43	A	43	LYS	1	0.891	0.927	2.356	-3.639	-1.635	2.147	-0.873	-3.278	0.006
44	A	44	ASP	-1	-0.863	-0.949	3.614	-0.214	0.108	0.021	-0.018	-0.325	0.000
45	A	45	ASP	-1	-0.722	-0.818	7.281	-1.195	-1.195	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.015	-0.004	4.762	0.133	0.233	-0.001	-0.003	-0.096	0.000
47	A	47	TYR	0	0.064	0.048	6.635	0.412	0.412	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.005	0.030	9.609	0.059	0.059	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.003	-0.004	10.788	0.061	0.061	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.008	-0.007	8.173	0.069	0.069	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	0.003	12.497	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.005	0.002	15.172	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.001	0.000	14.880	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.003	-0.011	15.603	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.008	-0.009	18.183	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.861	0.920	19.511	0.124	0.124	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.045	-0.005	20.750	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.007	22.473	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.020	24.626	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.024	-0.007	24.196	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.040	-0.060	25.215	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.001	-0.034	21.440	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.032	0.029	23.364	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.786	-0.852	25.649	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.006	-0.001	19.905	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.032	-0.021	20.859	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.049	-0.038	21.838	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.018	0.006	20.532	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	-0.008	16.162	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.080	-0.031	18.487	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.066	-0.029	20.891	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.927	0.953	13.299	0.124	0.124	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.928	-0.950	18.914	0.048	0.048	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	-0.010	21.780	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.807	-0.887	25.239	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.015	-0.015	28.321	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.814	-0.881	29.272	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.017	0.003	29.533	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.002	-0.002	22.946	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.001	27.980	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.812	0.893	30.181	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.007	-0.014	28.224	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.025	-0.005	25.191	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.076	-0.043	29.074	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.018	-0.014	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.014	0.005	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.940	0.975	31.328	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.851	-0.926	32.438	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.024	0.002	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.030	-0.017	28.757	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.030	-0.012	33.395	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.016	0.014	36.560	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.805	-0.894	34.983	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.045	-0.015	35.867	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.834	-0.926	37.597	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.819	0.911	38.218	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.006	-0.016	36.051	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.011	40.318	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.824	0.906	42.475	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.007	-0.013	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.013	0.003	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.065	0.050	44.156	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.036	0.019	47.394	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.028	-0.017	43.031	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.871	-0.913	46.796	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.835	-0.883	49.029	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.029	-0.008	50.975	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.012	-0.020	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.812	0.873	51.595	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.808	0.925	54.160	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.025	-0.016	54.468	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.054	-0.010	52.239	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.911	0.945	55.277	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.871	-0.911	57.925	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.862	-0.912	57.722	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.833	0.894	56.385	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.047	0.025	53.671	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.008	0.004	56.719	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.070	0.026	54.177	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.036	0.025	56.454	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.012	0.013	59.046	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.029	0.006	50.521	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.015	0.001	54.589	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.039	-0.022	55.608	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.010	-0.006	57.263	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.036	0.013	50.170	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.025	-0.023	51.907	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.020	-0.011	55.352	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.002	-0.005	51.723	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.056	-0.044	50.501	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.063	-0.025	53.073	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.956	-0.978	55.867	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.775	0.893	48.694	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.961	-0.969	52.606	-0.007	-0.007	0.000	0.000	0.000	0.000

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