FMO DATABASE

FMODB ID: 2JMKR

Calculation Name: 4C6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XGM3

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1754763.437323
FMO2-HF: Nuclear repulsion	1689923.005735
FMO2-HF: Total energy	-64840.431588
FMO2-MP2: Total energy	-65032.001314

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:15:GLN)

Summations of interaction energy for fragment #1(A:15:GLN)

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.
-4.124	-1.796	-0.026	-1.166	-1.135	0.004

Interaction energy analysis for fragmet #1(A:15:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.014

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	17	GLN	0	0.033	0.001	3.767	-1.340	0.832	-0.025	-1.155	-0.991	0.004
4	A	18	VAL	0	-0.004	-0.005	6.346	0.520	0.520	0.000	0.000	0.000	0.000
5	A	19	PHE	0	0.019	0.019	8.855	0.096	0.096	0.000	0.000	0.000	0.000
6	A	20	ILE	0	-0.008	-0.009	10.383	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	21	ASN	0	0.032	0.019	13.401	0.058	0.058	0.000	0.000	0.000	0.000
8	A	22	PHE	0	-0.038	-0.026	15.124	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.825	0.895	17.496	-0.429	-0.429	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.020	0.003	20.933	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.040	0.013	21.299	0.001	0.001	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.847	-0.914	22.308	0.148	0.148	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.035	-0.008	20.924	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	28	ARG	1	0.941	0.970	15.024	-0.321	-0.321	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.878	0.922	19.180	-0.208	-0.208	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.958	0.991	21.583	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.021	0.022	20.982	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	32	VAL	0	0.050	0.019	16.281	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	33	SER	0	-0.055	-0.014	17.216	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.049	0.028	17.609	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.013	0.013	16.320	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.004	-0.012	12.052	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.044	-0.033	13.588	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	38	ALA	0	0.033	0.022	15.623	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.020	0.011	12.427	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.959	0.987	8.778	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.007	0.014	12.033	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.076	-0.041	14.728	0.002	0.002	0.000	0.000	0.000	0.000
29	A	43	ASN	0	-0.025	-0.013	11.271	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	44	ILE	0	0.021	0.017	9.660	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	45	ASN	0	-0.019	0.003	4.713	-0.319	-0.163	-0.001	-0.011	-0.144	0.000
32	A	46	VAL	0	0.000	-0.008	6.854	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	47	PHE	0	0.003	0.003	5.355	0.297	0.297	0.000	0.000	0.000	0.000
34	A	48	ILE	0	-0.071	-0.040	7.638	-0.240	-0.240	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.688	-0.808	11.122	0.819	0.819	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.779	-0.894	13.496	0.695	0.695	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.074	-0.061	15.654	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.843	-0.943	18.159	0.311	0.311	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.779	-0.820	19.467	0.409	0.409	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.862	0.914	18.276	-0.477	-0.477	0.000	0.000	0.000	0.000
41	A	55	GLY	0	0.013	0.019	18.971	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	56	GLN	0	-0.042	-0.017	13.737	0.134	0.134	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.022	0.016	13.249	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.034	0.002	14.143	0.125	0.125	0.000	0.000	0.000	0.000
45	A	59	ASP	-1	-0.866	-0.937	14.883	0.710	0.710	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.018	-0.005	8.886	0.126	0.126	0.000	0.000	0.000	0.000
47	A	61	LEU	0	-0.021	-0.006	10.186	0.285	0.285	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.007	-0.005	11.402	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.902	0.952	8.423	-1.431	-1.431	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.859	0.916	5.337	-4.974	-4.974	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.032	-0.006	7.819	-0.393	-0.393	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.831	-0.905	10.452	0.306	0.306	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.836	-0.887	5.405	3.204	3.204	0.000	0.000	0.000	0.000
54	A	68	SER	0	-0.048	-0.014	6.340	-0.574	-0.574	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.858	0.926	7.488	0.459	0.459	0.000	0.000	0.000	0.000
56	A	70	ILE	0	0.032	0.017	9.597	0.128	0.128	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.020	0.015	11.028	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.022	-0.006	13.461	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.026	0.016	16.130	0.065	0.065	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.010	-0.009	17.719	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.012	0.016	20.655	0.031	0.031	0.000	0.000	0.000	0.000
62	A	76	SER	0	0.056	0.011	23.959	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.000	-0.016	25.952	0.007	0.007	0.000	0.000	0.000	0.000
64	A	78	ASN	0	-0.045	-0.044	25.126	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	79	TYR	0	-0.019	-0.026	19.641	0.014	0.014	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.027	-0.039	24.451	0.022	0.022	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.809	-0.891	26.970	0.180	0.180	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.041	-0.028	22.317	0.007	0.007	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.067	0.013	24.270	0.001	0.001	0.000	0.000	0.000	0.000
70	A	84	TRP	0	-0.016	-0.008	19.701	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	85	CYS	0	0.024	0.020	19.544	0.028	0.028	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.037	-0.018	20.405	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.950	0.975	20.933	-0.391	-0.391	0.000	0.000	0.000	0.000
74	A	88	GLH	0	-0.016	-0.046	15.129	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.015	0.011	17.632	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.838	-0.914	20.004	0.232	0.232	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.901	0.953	14.657	-0.435	-0.435	0.000	0.000	0.000	0.000
78	A	92	ILE	0	-0.011	-0.007	14.814	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.795	0.886	17.297	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.838	-0.914	19.530	0.185	0.185	0.000	0.000	0.000	0.000
81	A	95	CYS	0	-0.001	-0.002	14.991	0.012	0.012	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.059	-0.047	17.087	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.866	-0.910	18.729	0.059	0.059	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.967	-0.979	18.738	0.140	0.140	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.016	0.010	18.465	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.012	-0.009	13.602	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.065	-0.034	12.287	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	102	VAL	0	0.031	0.025	13.584	0.024	0.024	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.011	0.002	14.740	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	104	ILE	0	0.009	-0.012	16.990	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	105	PRO	0	-0.017	0.007	19.024	0.018	0.018	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.005	-0.015	19.824	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	107	PHE	0	0.029	0.002	22.708	0.027	0.027	0.000	0.000	0.000	0.000
94	A	108	TYR	0	-0.012	-0.015	24.087	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.783	0.875	26.177	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.075	-0.023	27.293	0.006	0.006	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.854	-0.928	30.195	0.021	0.021	0.000	0.000	0.000	0.000
98	A	112	PRO	0	0.058	0.019	29.133	0.010	0.010	0.000	0.000	0.000	0.000
99	A	113	SER	0	0.023	0.012	30.402	0.008	0.008	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.030	-0.014	32.118	0.004	0.004	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.011	0.007	26.549	0.009	0.009	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.909	0.967	29.933	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.820	-0.924	31.339	0.057	0.057	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.052	0.002	29.845	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.892	0.940	33.320	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.024	0.007	34.348	0.005	0.005	0.000	0.000	0.000	0.000
107	A	121	LYS	1	1.007	0.991	33.532	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	122	PHE	0	0.035	0.037	26.376	0.007	0.007	0.000	0.000	0.000	0.000
109	A	123	GLY	0	0.057	0.035	31.276	0.011	0.011	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.864	-0.928	33.477	0.100	0.100	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.773	0.885	30.246	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	126	PHE	0	0.041	0.033	28.512	0.006	0.006	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.730	0.837	31.267	-0.092	-0.092	0.000	0.000	0.000	0.000
114	A	128	SER	0	0.009	-0.010	34.084	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.047	0.010	27.344	0.003	0.003	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.068	0.024	30.598	0.005	0.005	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.893	0.940	32.177	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.003	0.001	35.398	0.005	0.005	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.751	-0.825	30.216	0.212	0.212	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.892	-0.952	33.013	0.139	0.139	0.000	0.000	0.000	0.000
121	A	135	ARG	1	0.829	0.878	26.278	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.832	0.940	29.672	-0.137	-0.137	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.941	0.947	31.347	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.936	0.968	23.425	-0.218	-0.218	0.000	0.000	0.000	0.000
125	A	139	TRP	0	-0.019	-0.034	25.171	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.905	0.949	27.903	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.916	-0.949	29.040	0.095	0.095	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.028	0.014	24.184	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	143	PHE	0	-0.031	-0.031	25.154	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	144	ASN	0	-0.078	-0.039	27.462	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.055	0.023	27.009	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	146	ILE	0	0.063	0.038	21.088	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.045	-0.035	24.582	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.028	-0.005	26.902	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.024	0.012	21.093	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	150	MET	0	0.003	-0.003	24.826	0.009	0.009	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.046	0.018	23.252	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.062	-0.013	21.627	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	153	ILE	0	-0.009	-0.009	25.102	0.015	0.015	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.005	0.012	23.651	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	155	ASP	-1	-0.783	-0.879	28.164	0.023	0.023	0.000	0.000	0.000	0.000
142	A	156	LYS	1	0.909	0.925	31.454	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.935	0.970	33.617	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	158	SER	0	0.003	-0.002	29.809	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	159	VAL	0	0.044	0.041	29.721	0.007	0.007	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.819	-0.921	25.890	0.030	0.030	0.000	0.000	0.000	0.000
147	A	161	SER	0	0.040	0.009	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.873	-0.938	25.018	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.844	0.902	25.178	0.024	0.024	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.041	-0.012	19.757	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	165	ASN	0	0.003	-0.008	20.922	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.832	-0.894	22.303	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.003	-0.009	17.832	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.003	0.001	16.995	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.970	0.993	17.920	0.131	0.131	0.000	0.000	0.000	0.000
156	A	170	ALA	0	-0.003	0.010	19.713	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	171	VAL	0	0.028	0.011	13.229	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.928	0.952	14.950	0.306	0.306	0.000	0.000	0.000	0.000
159	A	173	THR	0	-0.075	-0.039	16.451	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	174	ALA	0	-0.003	0.005	15.570	0.004	0.004	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.058	-0.023	10.174	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	176	THR	0	-0.060	-0.021	13.793	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:15:GLN)