FMO DATABASE

FMODB ID: 22Q9R

Calculation Name: 2RH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RH3

Chain ID: A

ChEMBL ID:

UniProt ID: P07166

Base Structure: X-ray

Registration Date: 2023-06-20

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-981331.749562
FMO2-HF: Nuclear repulsion	934559.976727
FMO2-HF: Total energy	-46771.772835
FMO2-MP2: Total energy	-46908.683901

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:82:ILE)

Summations of interaction energy for fragment #1(A:82:ILE)

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.
-8.765	-4.869	11.887	-6.182	-9.601	-0.021

Interaction energy analysis for fragmet #1(A:82:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.034

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	84	VAL	0	-0.034	-0.008	2.740	-2.705	1.009	0.178	-1.713	-2.180	0.007
4	A	85	PHE	0	0.010	-0.009	4.964	0.089	0.179	-0.001	-0.007	-0.082	0.000
5	A	86	LEU	0	-0.041	-0.024	8.650	0.029	0.029	0.000	0.000	0.000	0.000
6	A	87	SER	0	-0.020	-0.018	11.145	0.076	0.076	0.000	0.000	0.000	0.000
7	A	88	ALA	0	0.026	0.018	14.901	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	89	ARG	1	0.916	0.956	17.882	0.219	0.219	0.000	0.000	0.000	0.000
9	A	90	PRO	0	0.026	0.028	21.678	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	91	PRO	0	-0.008	0.008	23.709	0.007	0.007	0.000	0.000	0.000	0.000
11	A	92	ALA	0	-0.038	-0.019	25.939	0.008	0.008	0.000	0.000	0.000	0.000
12	A	93	PRO	0	0.030	0.008	29.655	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	94	GLU	-1	-0.941	-0.973	32.163	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	95	VAL	0	-0.147	-0.052	26.604	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	96	SER	0	-0.056	-0.054	26.368	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	97	LYS	1	1.004	0.997	28.438	0.147	0.147	0.000	0.000	0.000	0.000
17	A	98	ILE	0	-0.039	-0.014	25.508	0.002	0.002	0.000	0.000	0.000	0.000
18	A	99	TYR	0	0.024	-0.011	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	100	ASP	-1	-0.783	-0.901	27.211	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	101	ASN	0	-0.004	-0.002	30.825	0.016	0.016	0.000	0.000	0.000	0.000
21	A	102	LEU	0	-0.061	-0.033	25.005	0.002	0.002	0.000	0.000	0.000	0.000
22	A	103	ILE	0	-0.041	-0.013	28.005	0.004	0.004	0.000	0.000	0.000	0.000
23	A	104	LEU	0	-0.014	0.013	30.177	0.009	0.009	0.000	0.000	0.000	0.000
24	A	105	GLN	0	-0.025	-0.014	30.371	0.001	0.001	0.000	0.000	0.000	0.000
25	A	106	TYR	0	0.006	-0.006	27.029	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	107	SER	0	0.062	0.026	26.001	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	108	PRO	0	0.096	0.045	26.087	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	109	SER	0	0.013	0.005	21.299	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	110	LYS	1	0.878	0.954	21.422	0.173	0.173	0.000	0.000	0.000	0.000
30	A	111	SER	0	0.026	-0.001	22.287	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	112	LEU	0	0.022	0.005	19.571	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	113	GLN	0	-0.009	-0.006	17.162	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	114	MET	0	-0.095	-0.039	17.921	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	115	ILE	0	0.033	0.028	19.520	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	116	LEU	0	0.022	0.010	13.979	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	117	ARG	1	0.956	0.987	14.381	0.403	0.403	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.819	0.887	14.835	0.295	0.295	0.000	0.000	0.000	0.000
38	A	119	ALA	0	0.021	0.009	16.701	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	120	LEU	0	-0.014	-0.022	10.662	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	121	GLY	0	-0.020	0.005	12.118	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	122	ASP	-1	-0.800	-0.876	13.670	-0.378	-0.378	0.000	0.000	0.000	0.000
42	A	123	PHE	0	0.015	-0.010	12.240	0.034	0.034	0.000	0.000	0.000	0.000
43	A	124	GLU	-1	-0.777	-0.880	7.583	-1.774	-1.774	0.000	0.000	0.000	0.000
44	A	125	ASN	0	-0.044	-0.033	11.450	0.079	0.079	0.000	0.000	0.000	0.000
45	A	126	MET	0	-0.004	0.008	14.375	0.057	0.057	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.077	-0.033	9.243	0.017	0.017	0.000	0.000	0.000	0.000
47	A	128	ALA	0	-0.030	-0.022	12.540	0.063	0.063	0.000	0.000	0.000	0.000
48	A	129	ASP	-1	-0.761	-0.843	13.384	-0.216	-0.216	0.000	0.000	0.000	0.000
49	A	130	GLY	0	-0.057	-0.030	15.855	0.038	0.038	0.000	0.000	0.000	0.000
50	A	131	SER	0	-0.021	-0.047	17.096	0.002	0.002	0.000	0.000	0.000	0.000
51	A	132	PHE	0	-0.044	-0.023	12.927	0.002	0.002	0.000	0.000	0.000	0.000
52	A	133	ARG	1	0.900	0.967	14.750	0.237	0.237	0.000	0.000	0.000	0.000
53	A	134	ALA	0	-0.010	0.001	18.394	0.021	0.021	0.000	0.000	0.000	0.000
54	A	135	ALA	0	-0.016	0.009	19.019	0.013	0.013	0.000	0.000	0.000	0.000
55	A	136	PRO	0	-0.002	-0.018	20.670	0.000	0.000	0.000	0.000	0.000	0.000
56	A	137	LYS	1	0.898	0.958	17.488	0.267	0.267	0.000	0.000	0.000	0.000
57	A	138	SER	0	-0.017	-0.017	19.266	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	139	TYR	0	-0.048	-0.038	19.847	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	140	PRO	0	0.035	0.018	24.765	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	141	ILE	0	0.005	0.002	24.344	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	142	PRO	0	0.027	0.012	27.471	0.011	0.011	0.000	0.000	0.000	0.000
62	A	143	HIS	0	-0.047	-0.015	29.646	0.003	0.003	0.000	0.000	0.000	0.000
63	A	144	THR	0	0.043	0.024	33.165	0.010	0.010	0.000	0.000	0.000	0.000
64	A	145	ALA	0	0.035	0.020	34.755	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	146	PHE	0	-0.032	-0.021	36.607	0.001	0.001	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.895	-0.952	30.701	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	148	LYS	1	0.967	0.986	31.083	0.124	0.124	0.000	0.000	0.000	0.000
68	A	149	SER	0	0.021	0.013	26.058	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	150	ILE	0	0.009	-0.001	23.283	0.002	0.002	0.000	0.000	0.000	0.000
70	A	151	ILE	0	-0.048	-0.024	18.192	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	152	VAL	0	0.002	0.011	17.682	0.010	0.010	0.000	0.000	0.000	0.000
72	A	153	GLN	0	0.016	-0.002	15.344	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	154	THR	0	-0.006	-0.011	12.029	0.068	0.068	0.000	0.000	0.000	0.000
74	A	155	SER	0	-0.026	-0.010	8.422	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	156	ARG	1	0.831	0.893	7.579	1.886	1.886	0.000	0.000	0.000	0.000
76	A	157	MET	0	-0.006	0.016	3.809	-1.167	-0.663	0.030	-0.200	-0.334	0.000
77	A	158	PHE	0	0.039	0.009	3.009	1.073	2.235	0.033	-0.433	-0.762	0.001
78	A	159	PRO	0	0.056	0.030	1.971	-5.468	-8.905	9.136	-3.002	-2.697	-0.030
79	A	160	VAL	0	0.052	0.007	2.248	-1.779	-0.850	2.118	-0.630	-2.417	0.001
80	A	161	SER	0	0.025	0.029	3.878	-0.538	-0.400	0.003	-0.013	-0.128	0.000
81	A	162	LEU	0	0.044	0.024	6.881	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.014	-0.009	2.511	-0.796	0.000	0.390	-0.184	-1.001	0.000
83	A	164	GLU	-1	-0.912	-0.944	5.502	0.315	0.315	0.000	0.000	0.000	0.000
84	A	165	ALA	0	0.011	0.017	7.103	0.051	0.051	0.000	0.000	0.000	0.000
85	A	166	ALA	0	-0.001	-0.013	7.642	0.059	0.059	0.000	0.000	0.000	0.000
86	A	167	ARG	1	0.835	0.897	5.174	0.436	0.436	0.000	0.000	0.000	0.000
87	A	168	ASN	0	-0.008	-0.007	8.783	0.088	0.088	0.000	0.000	0.000	0.000
88	A	169	HIS	0	-0.044	-0.014	11.825	0.030	0.030	0.000	0.000	0.000	0.000
89	A	170	PHE	0	-0.028	-0.040	10.871	0.027	0.027	0.000	0.000	0.000	0.000
90	A	171	ASP	-1	-0.800	-0.904	10.245	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	172	PRO	0	0.020	0.029	12.540	0.026	0.026	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.019	-0.010	14.926	0.026	0.026	0.000	0.000	0.000	0.000
93	A	174	GLY	0	-0.003	0.007	11.832	0.027	0.027	0.000	0.000	0.000	0.000
94	A	175	LEU	0	-0.024	-0.011	12.828	0.020	0.020	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.868	-0.919	11.876	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	177	THR	0	0.033	0.003	11.386	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	178	ALA	0	0.037	0.004	7.322	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	179	ARG	1	0.997	1.004	8.812	0.172	0.172	0.000	0.000	0.000	0.000
99	A	180	ALA	0	-0.038	-0.013	11.632	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	181	PHE	0	0.052	0.020	5.511	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	182	GLY	0	0.066	0.030	9.632	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	183	HIS	0	-0.017	-0.010	10.323	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	184	LYS	1	0.821	0.923	12.724	0.292	0.292	0.000	0.000	0.000	0.000
104	A	185	LEU	0	0.010	0.020	8.056	0.019	0.019	0.000	0.000	0.000	0.000
105	A	186	ALA	0	-0.005	-0.011	12.022	0.005	0.005	0.000	0.000	0.000	0.000
106	A	187	THR	0	-0.047	-0.037	13.632	0.056	0.056	0.000	0.000	0.000	0.000
107	A	188	ALA	0	0.043	0.020	15.058	0.038	0.038	0.000	0.000	0.000	0.000
108	A	189	ALA	0	-0.012	0.006	13.810	0.030	0.030	0.000	0.000	0.000	0.000
109	A	190	LEU	0	-0.011	-0.016	15.938	0.038	0.038	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.015	0.008	18.862	0.038	0.038	0.000	0.000	0.000	0.000
111	A	192	CYS	0	-0.044	-0.014	18.796	0.042	0.042	0.000	0.000	0.000	0.000
112	A	193	PHE	0	0.002	0.000	19.856	0.024	0.024	0.000	0.000	0.000	0.000
113	A	194	PHE	0	0.046	-0.003	21.636	0.022	0.022	0.000	0.000	0.000	0.000
114	A	195	ALA	0	-0.006	0.005	24.050	0.022	0.022	0.000	0.000	0.000	0.000
115	A	196	ARG	1	0.957	0.981	20.522	0.310	0.310	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.708	-0.823	25.897	-0.190	-0.190	0.000	0.000	0.000	0.000
117	A	198	LYS	1	0.936	0.980	27.858	0.158	0.158	0.000	0.000	0.000	0.000
118	A	199	ALA	0	-0.033	-0.017	28.928	0.012	0.012	0.000	0.000	0.000	0.000
119	A	200	THR	0	-0.053	-0.040	28.688	0.007	0.007	0.000	0.000	0.000	0.000
120	A	201	ASN	0	-0.032	-0.005	31.359	0.003	0.003	0.000	0.000	0.000	0.000
121	A	202	SER	0	-0.039	-0.023	30.314	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ILE)