FMO DATABASE

FMODB ID: 7G7QK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-981125.962438
FMO2-HF: Nuclear repulsion	934354.644071
FMO2-HF: Total energy	-46771.318368
FMO2-MP2: Total energy	-46908.212562

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.
-8.426	-3.57	10.888	-6.019	-9.724	-0.023

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 : 0.061 / q_NPA : 0.032

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	-0.030	-0.002	2.851	-2.873	0.839	0.172	-1.705	-2.179	0.004
4	A	85	PHE	0	0.009	-0.012	4.962	0.210	0.309	-0.001	-0.008	-0.090	0.000
5	A	86	LEU	0	-0.037	-0.022	8.120	0.027	0.027	0.000	0.000	0.000	0.000
6	A	87	SER	0	-0.019	-0.014	10.994	0.093	0.093	0.000	0.000	0.000	0.000
7	A	88	ALA	0	0.035	0.020	14.628	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	89	ARG	1	0.935	0.972	17.837	0.266	0.266	0.000	0.000	0.000	0.000
9	A	90	PRO	0	0.024	0.032	21.598	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	91	PRO	0	0.009	0.014	23.655	0.006	0.006	0.000	0.000	0.000	0.000
11	A	92	ALA	0	-0.043	-0.022	25.946	0.009	0.009	0.000	0.000	0.000	0.000
12	A	93	PRO	0	0.036	0.011	29.667	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	94	GLU	-1	-0.938	-0.970	32.160	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	95	VAL	0	-0.151	-0.053	26.497	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	96	SER	0	-0.058	-0.056	26.319	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	97	LYS	1	1.046	1.017	28.407	0.143	0.143	0.000	0.000	0.000	0.000
17	A	98	ILE	0	-0.030	-0.009	25.228	0.004	0.004	0.000	0.000	0.000	0.000
18	A	99	TYR	0	0.017	-0.014	24.694	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	100	ASP	-1	-0.794	-0.906	27.171	-0.168	-0.168	0.000	0.000	0.000	0.000
20	A	101	ASN	0	-0.005	-0.002	30.777	0.017	0.017	0.000	0.000	0.000	0.000
21	A	102	LEU	0	-0.059	-0.028	24.788	0.004	0.004	0.000	0.000	0.000	0.000
22	A	103	ILE	0	-0.036	-0.017	27.901	0.005	0.005	0.000	0.000	0.000	0.000
23	A	104	LEU	0	-0.006	0.017	30.140	0.009	0.009	0.000	0.000	0.000	0.000
24	A	105	GLN	0	-0.043	-0.027	30.171	0.001	0.001	0.000	0.000	0.000	0.000
25	A	106	TYR	0	-0.036	-0.021	26.853	0.000	0.000	0.000	0.000	0.000	0.000
26	A	107	SER	0	0.042	0.018	25.871	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	108	PRO	0	0.107	0.042	26.111	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	109	SER	0	-0.011	-0.003	21.751	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	110	LYS	1	0.969	0.997	21.394	0.160	0.160	0.000	0.000	0.000	0.000
30	A	111	SER	0	0.035	0.003	22.161	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	112	LEU	0	0.028	0.009	19.515	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	113	GLN	0	-0.025	-0.010	17.153	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	114	MET	0	-0.099	-0.038	17.658	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	115	ILE	0	0.032	0.026	19.185	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	116	LEU	0	0.020	0.013	13.725	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	117	ARG	1	0.951	0.983	14.179	0.340	0.340	0.000	0.000	0.000	0.000
37	A	118	ARG	1	0.917	0.970	14.490	0.267	0.267	0.000	0.000	0.000	0.000
38	A	119	ALA	0	0.030	0.014	16.462	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	120	LEU	0	-0.025	-0.029	10.579	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	121	GLY	0	-0.018	0.007	12.061	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	122	ASP	-1	-0.890	-0.956	13.403	-0.381	-0.381	0.000	0.000	0.000	0.000
42	A	123	PHE	0	-0.001	-0.029	12.151	0.029	0.029	0.000	0.000	0.000	0.000
43	A	124	GLU	-1	-0.815	-0.916	7.817	-1.485	-1.485	0.000	0.000	0.000	0.000
44	A	125	ASN	0	-0.001	-0.009	11.607	0.023	0.023	0.000	0.000	0.000	0.000
45	A	126	MET	0	-0.023	0.005	14.504	0.055	0.055	0.000	0.000	0.000	0.000
46	A	127	LEU	0	-0.068	-0.034	9.284	0.009	0.009	0.000	0.000	0.000	0.000
47	A	128	ALA	0	-0.032	-0.017	12.699	0.053	0.053	0.000	0.000	0.000	0.000
48	A	129	ASP	-1	-0.771	-0.854	13.499	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	130	GLY	0	-0.074	-0.040	15.975	0.039	0.039	0.000	0.000	0.000	0.000
50	A	131	SER	0	-0.019	-0.043	17.241	0.001	0.001	0.000	0.000	0.000	0.000
51	A	132	PHE	0	-0.047	-0.023	13.143	0.003	0.003	0.000	0.000	0.000	0.000
52	A	133	ARG	1	0.891	0.963	15.165	0.327	0.327	0.000	0.000	0.000	0.000
53	A	134	ALA	0	-0.011	0.004	18.422	0.022	0.022	0.000	0.000	0.000	0.000
54	A	135	ALA	0	-0.017	0.004	18.979	0.019	0.019	0.000	0.000	0.000	0.000
55	A	136	PRO	0	-0.004	-0.019	20.583	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	137	LYS	1	0.914	0.969	17.302	0.347	0.347	0.000	0.000	0.000	0.000
57	A	138	SER	0	-0.010	-0.015	19.050	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	139	TYR	0	-0.050	-0.041	19.900	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	140	PRO	0	0.029	0.015	24.618	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	141	ILE	0	0.000	0.001	24.179	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	142	PRO	0	0.043	0.016	27.377	0.012	0.012	0.000	0.000	0.000	0.000
62	A	143	HIS	0	-0.031	-0.009	29.469	0.001	0.001	0.000	0.000	0.000	0.000
63	A	144	THR	0	0.040	0.032	32.902	0.012	0.012	0.000	0.000	0.000	0.000
64	A	145	ALA	0	0.044	0.016	34.464	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	146	PHE	0	-0.045	-0.028	36.467	0.001	0.001	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.923	-0.965	30.570	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	148	LYS	1	0.965	0.986	30.608	0.136	0.136	0.000	0.000	0.000	0.000
68	A	149	SER	0	0.003	-0.001	25.421	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	150	ILE	0	0.013	0.003	23.124	0.003	0.003	0.000	0.000	0.000	0.000
70	A	151	ILE	0	-0.042	-0.022	17.615	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	152	VAL	0	-0.011	0.001	17.936	0.013	0.013	0.000	0.000	0.000	0.000
72	A	153	GLN	0	0.012	-0.007	14.590	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	154	THR	0	-0.009	-0.008	11.880	0.047	0.047	0.000	0.000	0.000	0.000
74	A	155	SER	0	-0.026	-0.010	8.385	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	156	ARG	1	0.865	0.930	7.542	1.724	1.724	0.000	0.000	0.000	0.000
76	A	157	MET	0	-0.011	0.008	3.696	-1.139	-0.721	0.010	-0.173	-0.255	0.000
77	A	158	PHE	0	0.037	0.012	2.682	1.238	2.482	0.069	-0.466	-0.847	0.000
78	A	159	PRO	0	0.059	0.027	2.134	-5.426	-7.762	7.678	-2.690	-2.651	-0.028
79	A	160	VAL	0	0.049	0.008	2.310	-2.419	-1.698	2.606	-0.776	-2.550	0.001
80	A	161	SER	0	0.025	0.025	4.010	-0.242	-0.111	0.002	-0.028	-0.105	0.000
81	A	162	LEU	0	0.041	0.020	6.875	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	163	ILE	0	-0.018	-0.010	2.514	-0.701	0.060	0.353	-0.165	-0.949	0.000
83	A	164	GLU	-1	-0.936	-0.950	5.632	0.093	0.093	0.000	0.000	0.000	0.000
84	A	165	ALA	0	0.001	0.001	7.389	0.103	0.103	0.000	0.000	0.000	0.000
85	A	166	ALA	0	-0.003	-0.013	7.651	0.088	0.088	0.000	0.000	0.000	0.000
86	A	167	ARG	1	0.950	0.962	4.174	0.816	0.922	-0.001	-0.008	-0.098	0.000
87	A	168	ASN	0	0.047	0.033	8.840	0.088	0.088	0.000	0.000	0.000	0.000
88	A	169	HIS	0	-0.048	-0.021	11.977	0.057	0.057	0.000	0.000	0.000	0.000
89	A	170	PHE	0	-0.042	-0.048	11.058	0.048	0.048	0.000	0.000	0.000	0.000
90	A	171	ASP	-1	-0.847	-0.932	10.449	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	172	PRO	0	0.009	0.022	12.517	0.021	0.021	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.025	-0.016	15.000	0.030	0.030	0.000	0.000	0.000	0.000
93	A	174	GLY	0	-0.013	0.006	11.879	0.029	0.029	0.000	0.000	0.000	0.000
94	A	175	LEU	0	-0.033	-0.018	12.879	0.022	0.022	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.966	-0.974	11.760	-0.320	-0.320	0.000	0.000	0.000	0.000
96	A	177	THR	0	0.009	0.000	11.238	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	178	ALA	0	0.034	-0.004	7.024	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	179	ARG	1	0.991	1.003	8.567	0.250	0.250	0.000	0.000	0.000	0.000
99	A	180	ALA	0	-0.042	-0.015	11.222	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	181	PHE	0	0.053	0.020	5.453	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	182	GLY	0	0.062	0.026	9.282	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	183	HIS	0	-0.035	-0.019	9.963	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	184	LYS	1	0.928	0.975	12.518	0.410	0.410	0.000	0.000	0.000	0.000
104	A	185	LEU	0	0.006	0.019	7.851	0.033	0.033	0.000	0.000	0.000	0.000
105	A	186	ALA	0	0.003	-0.009	11.778	0.021	0.021	0.000	0.000	0.000	0.000
106	A	187	THR	0	-0.043	-0.025	13.644	0.072	0.072	0.000	0.000	0.000	0.000
107	A	188	ALA	0	0.033	0.017	14.887	0.048	0.048	0.000	0.000	0.000	0.000
108	A	189	ALA	0	-0.011	0.006	13.794	0.040	0.040	0.000	0.000	0.000	0.000
109	A	190	LEU	0	-0.006	-0.016	15.916	0.049	0.049	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.012	0.009	18.842	0.044	0.044	0.000	0.000	0.000	0.000
111	A	192	CYS	0	-0.054	-0.014	18.760	0.050	0.050	0.000	0.000	0.000	0.000
112	A	193	PHE	0	0.003	0.002	19.818	0.029	0.029	0.000	0.000	0.000	0.000
113	A	194	PHE	0	0.046	-0.002	21.589	0.025	0.025	0.000	0.000	0.000	0.000
114	A	195	ALA	0	-0.008	0.004	24.025	0.025	0.025	0.000	0.000	0.000	0.000
115	A	196	ARG	1	0.965	0.986	20.945	0.315	0.315	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.723	-0.852	25.846	-0.209	-0.209	0.000	0.000	0.000	0.000
117	A	198	LYS	1	0.923	0.972	27.804	0.176	0.176	0.000	0.000	0.000	0.000
118	A	199	ALA	0	-0.031	-0.019	28.917	0.013	0.013	0.000	0.000	0.000	0.000
119	A	200	THR	0	-0.052	-0.029	28.600	0.009	0.009	0.000	0.000	0.000	0.000
120	A	201	ASN	0	-0.019	-0.001	31.374	0.003	0.003	0.000	0.000	0.000	0.000
121	A	202	SER	0	-0.047	-0.014	30.205	0.005	0.005	0.000	0.000	0.000	0.000

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