FMO DATABASE

FMODB ID: 72KJK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1753975.475568
FMO2-HF: Nuclear repulsion	1689135.928304
FMO2-HF: Total energy	-64839.547264
FMO2-MP2: Total energy	-65031.075104

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.
0.614	2.712	-0.029	-0.949	-1.121	0.003

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 : 0.003 / q_NPA : -0.010

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	0.025	-0.007	3.812	0.357	2.283	-0.028	-0.939	-0.960	0.003
4	A	18	VAL	0	0.006	0.002	6.931	0.031	0.031	0.000	0.000	0.000	0.000
5	A	19	PHE	0	0.016	0.014	8.876	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	20	ILE	0	-0.006	-0.008	10.241	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	21	ASN	0	0.037	0.010	13.423	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	22	PHE	0	-0.039	-0.025	15.165	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.836	0.919	17.579	-0.519	-0.519	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.031	0.011	20.945	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.041	0.014	21.329	0.008	0.008	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.871	-0.941	22.351	0.138	0.138	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.036	-0.014	21.012	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	28	ARG	1	0.928	0.968	14.681	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.916	0.950	19.238	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.960	0.997	21.641	-0.135	-0.135	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.031	0.026	21.016	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	32	VAL	0	0.047	0.022	16.357	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	33	SER	0	-0.064	-0.024	17.174	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	34	HIS	0	0.055	0.027	17.508	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.011	0.014	16.149	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.000	-0.012	11.909	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.040	-0.022	13.499	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	38	ALA	0	0.040	0.023	15.558	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.010	0.017	12.349	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.962	0.986	8.890	0.063	0.063	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.005	0.015	11.977	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	42	ASN	0	-0.078	-0.053	14.672	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	43	ASN	0	-0.014	-0.008	11.275	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	44	ILE	0	0.018	0.015	9.651	0.012	0.012	0.000	0.000	0.000	0.000
31	A	45	ASN	0	-0.027	0.008	4.630	-0.224	-0.052	-0.001	-0.010	-0.161	0.000
32	A	46	VAL	0	0.000	-0.005	6.775	0.278	0.278	0.000	0.000	0.000	0.000
33	A	47	PHE	0	0.009	0.006	5.634	0.015	0.015	0.000	0.000	0.000	0.000
34	A	48	ILE	0	-0.089	-0.047	7.666	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.698	-0.818	11.150	0.907	0.907	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.760	-0.894	13.500	0.473	0.473	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.048	-0.047	15.542	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.941	-1.007	18.171	0.186	0.186	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.755	-0.832	19.478	0.399	0.399	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.893	0.943	18.508	-0.278	-0.278	0.000	0.000	0.000	0.000
41	A	55	GLY	0	0.014	0.019	19.213	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	56	GLN	0	-0.043	-0.016	13.951	0.065	0.065	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.022	0.021	13.359	0.008	0.008	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.039	0.000	14.344	0.123	0.123	0.000	0.000	0.000	0.000
45	A	59	ASP	-1	-0.844	-0.926	14.995	0.736	0.736	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.045	-0.018	9.105	0.170	0.170	0.000	0.000	0.000	0.000
47	A	61	LEU	0	-0.015	-0.006	10.361	0.370	0.370	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.007	-0.007	11.343	0.142	0.142	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.948	0.995	8.612	-1.550	-1.550	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.894	0.948	5.930	-3.595	-3.595	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.022	-0.009	7.710	0.153	0.153	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.889	-0.966	10.321	1.125	1.125	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.930	-0.962	5.211	4.543	4.543	0.000	0.000	0.000	0.000
54	A	68	SER	0	-0.083	-0.031	6.828	0.475	0.475	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.968	0.985	8.004	-1.683	-1.683	0.000	0.000	0.000	0.000
56	A	70	ILE	0	0.018	0.009	10.292	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.011	0.014	11.209	0.117	0.117	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.030	-0.010	13.492	-0.119	-0.119	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.032	0.020	16.058	0.030	0.030	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.015	-0.010	17.713	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.005	0.013	20.593	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	76	SER	0	0.051	0.004	23.831	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.003	-0.011	25.971	0.005	0.005	0.000	0.000	0.000	0.000
64	A	78	ASN	0	-0.038	-0.013	25.097	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	79	TYR	0	-0.005	-0.010	19.608	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.020	-0.040	24.402	0.018	0.018	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.899	-0.957	26.949	0.210	0.210	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.059	-0.031	22.358	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.063	0.014	24.198	0.021	0.021	0.000	0.000	0.000	0.000
70	A	84	TRP	0	-0.029	-0.016	19.902	0.019	0.019	0.000	0.000	0.000	0.000
71	A	85	CYS	0	0.026	0.022	19.469	0.060	0.060	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.043	-0.019	20.312	0.025	0.025	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.948	0.973	20.816	-0.447	-0.447	0.000	0.000	0.000	0.000
74	A	88	GLH	0	-0.004	-0.029	15.102	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.012	0.012	17.525	0.045	0.045	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.861	-0.941	19.890	0.427	0.427	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.977	1.017	14.678	-0.904	-0.904	0.000	0.000	0.000	0.000
78	A	92	ILE	0	-0.004	-0.005	14.714	0.039	0.039	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.864	0.926	17.167	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.878	-0.926	19.214	0.500	0.500	0.000	0.000	0.000	0.000
81	A	95	CYS	0	-0.039	-0.025	15.146	0.037	0.037	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.058	-0.036	17.212	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.929	-0.958	19.025	0.396	0.396	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.985	-0.993	19.216	0.542	0.542	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.023	0.008	19.076	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.042	-0.026	14.085	0.015	0.015	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.047	-0.016	12.377	0.166	0.166	0.000	0.000	0.000	0.000
88	A	102	VAL	0	0.015	0.014	14.160	-0.130	-0.130	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.015	0.004	15.131	0.067	0.067	0.000	0.000	0.000	0.000
90	A	104	ILE	0	0.002	-0.014	17.368	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	105	PRO	0	-0.010	0.006	19.168	0.012	0.012	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.010	-0.011	19.864	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	107	PHE	0	0.029	0.001	22.626	0.008	0.008	0.000	0.000	0.000	0.000
94	A	108	TYR	0	-0.017	-0.006	24.129	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.869	0.925	26.211	-0.163	-0.163	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.082	-0.029	27.344	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.861	-0.936	30.086	0.177	0.177	0.000	0.000	0.000	0.000
98	A	112	PRO	0	0.072	0.024	29.198	0.007	0.007	0.000	0.000	0.000	0.000
99	A	113	SER	0	0.014	0.005	30.325	0.008	0.008	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.050	-0.022	31.657	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.003	0.008	26.451	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.948	0.991	29.794	-0.225	-0.225	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.909	-0.953	31.195	0.186	0.186	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.073	-0.020	29.877	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	119	LYS	1	1.010	0.996	33.194	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.030	0.009	34.226	0.008	0.008	0.000	0.000	0.000	0.000
107	A	121	LYS	1	1.003	0.991	33.356	-0.139	-0.139	0.000	0.000	0.000	0.000
108	A	122	PHE	0	0.034	0.036	26.257	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	GLY	0	0.052	0.034	31.170	0.012	0.012	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.897	-0.950	33.365	0.160	0.160	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.835	0.907	30.177	-0.200	-0.200	0.000	0.000	0.000	0.000
112	A	126	PHE	0	0.036	0.034	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.769	0.865	31.173	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	128	SER	0	-0.058	-0.025	34.093	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.001	0.029	27.429	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.041	0.008	30.646	0.002	0.002	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.930	0.961	32.104	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	132	GLY	0	-0.025	-0.015	35.339	0.000	0.000	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.750	-0.813	30.036	0.270	0.270	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.893	-0.954	33.035	0.199	0.199	0.000	0.000	0.000	0.000
121	A	135	ARG	1	0.828	0.866	26.009	-0.306	-0.306	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.911	0.974	29.586	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.932	0.935	31.249	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	138	LYS	1	1.031	1.034	24.117	-0.410	-0.410	0.000	0.000	0.000	0.000
125	A	139	TRP	0	-0.015	-0.028	24.948	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	140	LYS	1	0.890	0.941	27.800	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.895	-0.938	28.991	0.276	0.276	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.028	0.011	24.057	0.004	0.004	0.000	0.000	0.000	0.000
129	A	143	PHE	0	-0.035	-0.033	25.053	0.012	0.012	0.000	0.000	0.000	0.000
130	A	144	ASN	0	-0.060	-0.028	27.330	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.045	0.013	26.922	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	146	ILE	0	0.054	0.037	21.135	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.047	-0.041	24.666	0.003	0.003	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.056	-0.023	26.950	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.030	0.006	21.480	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	150	MET	0	0.001	-0.007	25.152	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.042	0.019	23.523	0.029	0.029	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.043	-0.007	21.837	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	153	ILE	0	-0.008	-0.007	25.284	0.014	0.014	0.000	0.000	0.000	0.000
140	A	154	ILE	0	-0.002	0.006	23.770	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	155	ASP	-1	-0.783	-0.892	28.208	0.145	0.145	0.000	0.000	0.000	0.000
142	A	156	LYS	1	0.889	0.906	31.504	-0.135	-0.135	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.938	0.972	33.665	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	158	SER	0	-0.002	0.019	29.855	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	VAL	0	0.072	0.048	29.709	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	160	GLU	-1	-0.885	-0.966	25.765	0.146	0.146	0.000	0.000	0.000	0.000
147	A	161	SER	0	0.059	0.014	24.901	0.011	0.011	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.926	-0.957	24.925	0.097	0.097	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.865	0.932	25.081	-0.164	-0.164	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.037	-0.008	19.732	0.024	0.024	0.000	0.000	0.000	0.000
151	A	165	ASN	0	0.004	-0.010	20.824	0.015	0.015	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.852	-0.924	22.303	0.202	0.202	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.001	-0.008	17.777	0.020	0.020	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.001	0.002	16.997	0.034	0.034	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.966	0.984	17.920	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	170	ALA	0	0.001	0.003	19.972	0.009	0.009	0.000	0.000	0.000	0.000
157	A	171	VAL	0	0.028	0.010	13.480	0.032	0.032	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.911	0.943	15.386	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	173	THR	0	-0.052	-0.012	16.579	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	ALA	0	-0.006	0.003	16.258	0.003	0.003	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.063	-0.029	10.679	0.069	0.069	0.000	0.000	0.000	0.000
162	A	176	THR	0	-0.065	-0.021	14.414	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)