FMO DATABASE

FMODB ID: R9Y98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1073733.772617
FMO2-HF: Nuclear repulsion	1018547.800794
FMO2-HF: Total energy	-55185.971823
FMO2-MP2: Total energy	-55349.112731

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.
-10.044	-4.367	5.226	-3.278	-7.625	0.003

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 : -0.018 / q_NPA : -0.016

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	-0.009	0.002	2.471	-3.383	0.696	3.193	-2.627	-4.645	-0.004
4	A	4	LEU	0	0.072	0.046	6.552	0.119	0.119	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.014	-0.031	10.146	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.018	-0.021	12.638	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.827	-0.903	8.622	-1.028	-1.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.002	7.361	0.087	0.087	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.049	-0.024	9.620	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	-0.001	12.039	0.074	0.074	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.037	-0.009	6.841	0.082	0.082	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.016	-0.004	10.136	0.100	0.100	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.952	-0.962	12.078	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.042	-0.013	14.976	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.014	-0.001	16.135	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.096	0.022	16.073	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.932	0.958	17.854	0.138	0.138	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.006	0.012	18.909	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.053	0.038	13.093	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.920	0.959	16.968	0.326	0.326	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.016	-0.002	19.460	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.059	0.019	16.442	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.797	-0.877	17.255	-0.484	-0.484	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.934	0.955	18.895	0.207	0.207	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.056	-0.031	22.345	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.021	-0.001	20.140	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.014	0.007	18.701	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.008	-0.014	11.906	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.859	0.944	15.232	0.373	0.373	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.049	-0.019	11.643	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.042	-0.057	9.519	0.154	0.154	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.896	-0.933	8.864	-1.730	-1.730	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.059	-0.042	10.919	0.067	0.067	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.004	0.011	11.700	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.869	-0.943	13.481	-0.568	-0.568	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.069	-0.028	16.366	0.074	0.074	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.025	-0.018	17.335	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.052	-0.026	14.496	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.858	0.919	13.247	0.474	0.474	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.003	0.001	7.999	0.055	0.055	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.002	-0.005	7.952	0.086	0.086	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.050	0.012	4.633	-1.207	-1.143	-0.001	-0.017	-0.046	0.000
43	A	43	LYS	1	0.916	0.948	2.378	-3.910	-2.605	2.031	-0.578	-2.758	0.007
44	A	44	ASP	-1	-0.869	-0.952	4.127	-0.286	-0.057	0.003	-0.056	-0.176	0.000
45	A	45	ASP	-1	-0.719	-0.823	7.454	-1.042	-1.042	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.041	-0.024	4.822	0.198	0.198	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.051	0.039	6.360	0.411	0.411	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.031	0.024	9.618	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	0.003	10.995	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.021	-0.002	8.834	0.066	0.066	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.000	0.022	12.555	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.022	0.005	15.490	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.022	0.000	15.333	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.011	-0.015	15.878	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.017	-0.004	18.432	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.881	0.944	20.047	0.075	0.075	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.050	-0.005	20.859	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.007	22.692	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.013	-0.007	24.997	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.030	-0.004	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.036	-0.057	25.532	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.014	-0.024	22.072	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.037	0.028	24.001	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.802	-0.863	25.908	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.010	-0.012	20.107	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.033	-0.006	21.343	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.030	-0.031	22.215	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.005	0.013	20.568	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.028	-0.017	16.187	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.045	-0.008	18.413	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.106	-0.055	20.889	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.916	0.946	13.566	0.029	0.029	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.906	-0.941	19.224	0.091	0.091	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.027	-0.011	21.856	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.850	-0.921	25.268	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.036	0.001	28.058	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.912	-0.958	28.916	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.042	0.019	30.148	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.024	-0.015	23.215	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.032	0.006	28.317	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.928	0.994	30.396	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.019	-0.031	27.863	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.033	-0.009	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.065	-0.035	29.456	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.007	-0.002	32.813	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.010	0.001	28.328	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.941	0.969	31.683	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.868	-0.933	32.678	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.022	0.000	33.355	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.031	-0.018	29.327	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.009	0.004	33.964	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.013	0.015	37.152	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.810	-0.907	35.134	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.041	-0.009	35.752	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.833	-0.920	37.706	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.796	0.889	38.420	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.011	-0.022	36.231	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.011	0.017	40.495	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.834	0.912	42.664	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.007	0.002	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.022	0.016	39.891	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.051	0.035	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.031	-0.001	47.595	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.033	-0.017	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.897	-0.925	47.142	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.958	-0.967	49.443	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.047	-0.026	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.032	-0.026	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.929	0.964	51.859	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.883	0.947	54.729	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.030	0.001	55.092	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.035	0.009	52.709	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.901	0.934	55.707	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.924	-0.940	58.296	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.876	-0.927	57.985	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.845	0.907	57.118	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.044	0.034	54.109	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.026	-0.006	57.207	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.074	0.018	54.733	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.040	0.022	56.883	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.006	0.003	59.398	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.033	0.004	50.870	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.015	0.003	54.854	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.027	-0.011	55.900	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.007	0.007	57.344	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.030	0.010	50.104	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.023	-0.017	52.119	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.012	-0.013	55.533	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.015	0.012	51.571	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.044	-0.042	50.573	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.079	-0.037	53.192	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.931	-0.966	56.012	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.758	0.899	49.014	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.958	-0.969	53.089	0.000	0.000	0.000	0.000	0.000	0.000

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