FMO DATABASE

FMODB ID: Q16JY

Calculation Name: 2R2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S3Q1

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	-1020323.332879
FMO2-HF: Nuclear repulsion	972629.296972
FMO2-HF: Total energy	-47694.035907
FMO2-MP2: Total energy	-47835.752702

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:36:LYS)

Summations of interaction energy for fragment #1(A:36:LYS)

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.
-49.078	-44.454	2.188	-2.421	-4.392	-0.008

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.990

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	38	TYR	0	0.011	-0.010	2.714	-12.976	-8.487	2.190	-2.405	-4.275	-0.008
4	A	39	LYS	1	0.900	0.959	5.775	21.435	21.435	0.000	0.000	0.000	0.000
5	A	40	THR	0	-0.011	-0.014	9.459	-1.230	-1.230	0.000	0.000	0.000	0.000
6	A	41	TRP	0	-0.004	-0.005	11.895	0.381	0.381	0.000	0.000	0.000	0.000
7	A	42	ASP	-1	-0.828	-0.901	14.892	-18.210	-18.210	0.000	0.000	0.000	0.000
8	A	43	VAL	0	-0.016	-0.011	17.626	0.169	0.169	0.000	0.000	0.000	0.000
9	A	44	PRO	0	-0.009	-0.001	21.403	0.094	0.094	0.000	0.000	0.000	0.000
10	A	45	ILE	0	0.008	0.011	23.666	0.359	0.359	0.000	0.000	0.000	0.000
11	A	53	ALA	0	0.014	0.001	34.114	0.018	0.018	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.865	0.933	34.125	9.022	9.022	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.020	-0.003	32.062	0.172	0.172	0.000	0.000	0.000	0.000
14	A	56	ASN	0	-0.048	-0.013	33.294	0.126	0.126	0.000	0.000	0.000	0.000
15	A	57	ILE	0	-0.032	-0.013	28.118	0.132	0.132	0.000	0.000	0.000	0.000
16	A	58	PHE	0	-0.018	-0.009	30.777	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	59	ALA	0	0.029	-0.007	26.982	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	60	VAL	0	-0.003	0.008	28.889	0.164	0.164	0.000	0.000	0.000	0.000
19	A	61	ALA	0	0.016	0.009	24.243	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	62	GLU	-1	-0.864	-0.925	26.260	-10.299	-10.299	0.000	0.000	0.000	0.000
21	A	63	TYR	0	0.008	-0.018	19.979	-0.577	-0.577	0.000	0.000	0.000	0.000
22	A	64	THR	0	-0.034	-0.033	25.041	0.466	0.466	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.884	-0.951	22.904	-13.207	-13.207	0.000	0.000	0.000	0.000
24	A	66	THR	0	-0.006	-0.003	20.316	-0.200	-0.200	0.000	0.000	0.000	0.000
25	A	67	GLN	0	-0.052	-0.029	15.067	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	68	LYS	1	0.840	0.943	17.951	16.319	16.319	0.000	0.000	0.000	0.000
27	A	69	ILE	0	0.027	0.029	20.268	0.452	0.452	0.000	0.000	0.000	0.000
28	A	70	LYS	1	0.853	0.926	23.168	10.498	10.498	0.000	0.000	0.000	0.000
29	A	71	VAL	0	-0.001	-0.017	23.215	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	72	THR	0	-0.014	0.009	26.573	0.219	0.219	0.000	0.000	0.000	0.000
31	A	73	VAL	0	0.010	-0.004	26.484	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	74	LYS	1	0.840	0.914	29.875	8.787	8.787	0.000	0.000	0.000	0.000
33	A	75	GLY	0	0.056	0.025	32.663	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	76	LYS	1	0.803	0.875	33.809	7.838	7.838	0.000	0.000	0.000	0.000
35	A	77	ILE	0	0.024	0.003	36.771	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	78	LEU	0	-0.069	-0.025	37.382	0.219	0.219	0.000	0.000	0.000	0.000
37	A	79	GLU	-1	-0.800	-0.907	40.322	-7.083	-7.083	0.000	0.000	0.000	0.000
38	A	80	GLY	0	-0.028	-0.003	43.947	0.030	0.030	0.000	0.000	0.000	0.000
39	A	81	ASN	0	-0.016	0.005	40.431	0.114	0.114	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.043	-0.017	41.179	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	83	LEU	0	-0.003	-0.013	33.291	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	84	PRO	0	0.009	0.022	34.801	0.105	0.105	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.846	0.913	32.993	8.902	8.902	0.000	0.000	0.000	0.000
44	A	86	SER	0	0.033	0.001	30.625	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	87	MET	0	-0.048	0.005	26.199	0.360	0.360	0.000	0.000	0.000	0.000
46	A	88	VAL	0	0.014	0.007	26.496	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	89	GLN	0	-0.036	-0.004	20.107	-0.480	-0.480	0.000	0.000	0.000	0.000
48	A	90	VAL	0	-0.002	-0.010	21.445	0.223	0.223	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.038	-0.026	16.319	-0.757	-0.757	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.000	0.009	14.636	0.773	0.773	0.000	0.000	0.000	0.000
51	A	93	LEU	0	-0.018	-0.015	14.174	-1.492	-1.492	0.000	0.000	0.000	0.000
52	A	94	GLU	-1	-0.760	-0.867	10.999	-26.995	-26.995	0.000	0.000	0.000	0.000
53	A	95	ASP	-1	-0.864	-0.923	12.585	-17.999	-17.999	0.000	0.000	0.000	0.000
54	A	96	LYS	1	0.830	0.900	8.701	26.034	26.034	0.000	0.000	0.000	0.000
55	A	114	ASN	0	0.026	0.008	12.575	0.515	0.515	0.000	0.000	0.000	0.000
56	A	115	HIS	0	-0.035	-0.017	13.112	-1.178	-1.178	0.000	0.000	0.000	0.000
57	A	116	VAL	0	0.011	0.000	7.614	-0.270	-0.270	0.000	0.000	0.000	0.000
58	A	117	LEU	0	-0.011	-0.017	10.764	1.079	1.079	0.000	0.000	0.000	0.000
59	A	118	ARG	1	0.750	0.863	9.103	26.712	26.712	0.000	0.000	0.000	0.000
60	A	119	GLY	0	0.014	0.009	11.674	-1.239	-1.239	0.000	0.000	0.000	0.000
61	A	120	ALA	0	-0.009	0.010	14.222	0.891	0.891	0.000	0.000	0.000	0.000
62	A	121	VAL	0	-0.024	-0.017	17.246	0.175	0.175	0.000	0.000	0.000	0.000
63	A	122	ASN	0	-0.019	-0.020	19.766	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	123	GLY	0	0.044	0.033	19.653	0.492	0.492	0.000	0.000	0.000	0.000
65	A	124	ILE	0	0.001	-0.016	16.468	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	125	TRP	0	0.009	0.011	19.747	0.558	0.558	0.000	0.000	0.000	0.000
67	A	126	GLY	0	0.041	0.045	22.232	0.491	0.491	0.000	0.000	0.000	0.000
68	A	127	GLU	-1	-0.808	-0.889	23.867	-10.838	-10.838	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.756	-0.870	27.535	-9.231	-9.231	0.000	0.000	0.000	0.000
70	A	129	PHE	0	-0.026	-0.008	30.559	0.055	0.055	0.000	0.000	0.000	0.000
71	A	130	VAL	0	-0.014	-0.008	31.951	0.296	0.296	0.000	0.000	0.000	0.000
72	A	131	ASN	0	0.066	0.023	35.440	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	132	LEU	0	-0.024	-0.017	36.930	0.170	0.170	0.000	0.000	0.000	0.000
74	A	133	LYS	1	0.868	0.971	31.638	10.034	10.034	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.862	-0.914	34.310	-8.928	-8.928	0.000	0.000	0.000	0.000
76	A	135	TYR	0	-0.078	-0.054	29.296	0.121	0.121	0.000	0.000	0.000	0.000
77	A	136	LEU	0	0.000	-0.008	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	137	TYR	0	-0.048	-0.055	24.053	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	138	THR	0	0.000	-0.003	24.123	0.104	0.104	0.000	0.000	0.000	0.000
80	A	139	TYR	0	0.013	0.006	15.291	-0.720	-0.720	0.000	0.000	0.000	0.000
81	A	140	ALA	0	0.001	0.005	17.539	0.433	0.433	0.000	0.000	0.000	0.000
82	A	141	VAL	0	0.000	0.002	15.180	-1.098	-1.098	0.000	0.000	0.000	0.000
83	A	142	GLU	-1	-0.825	-0.928	11.724	-20.292	-20.292	0.000	0.000	0.000	0.000
84	A	143	PRO	0	0.011	0.035	10.375	-1.175	-1.175	0.000	0.000	0.000	0.000
85	A	144	LEU	0	-0.001	-0.008	5.181	-1.922	-1.922	0.000	0.000	0.000	0.000
86	A	145	SER	0	0.017	-0.013	3.791	0.027	0.148	-0.001	-0.016	-0.104	0.000
87	A	146	GLY	0	-0.018	-0.002	5.080	-4.473	-4.459	-0.001	0.000	-0.013	0.000
88	A	147	MET	0	-0.046	0.002	6.883	1.547	1.547	0.000	0.000	0.000	0.000
89	A	148	SER	0	0.020	0.010	9.322	0.692	0.692	0.000	0.000	0.000	0.000
90	A	149	PHE	0	-0.003	-0.008	12.824	-0.891	-0.891	0.000	0.000	0.000	0.000
91	A	150	VAL	0	-0.001	0.001	14.765	0.884	0.884	0.000	0.000	0.000	0.000
92	A	151	ALA	0	0.052	0.030	17.058	-0.367	-0.367	0.000	0.000	0.000	0.000
93	A	152	GLU	-1	-0.887	-0.957	19.506	-14.954	-14.954	0.000	0.000	0.000	0.000
94	A	153	ASN	0	-0.029	-0.008	14.527	1.067	1.067	0.000	0.000	0.000	0.000
95	A	154	TYR	0	-0.065	-0.038	12.105	-0.894	-0.894	0.000	0.000	0.000	0.000
96	A	155	SER	0	-0.037	-0.010	17.423	1.173	1.173	0.000	0.000	0.000	0.000
97	A	156	ILE	0	0.005	-0.006	18.555	-0.858	-0.858	0.000	0.000	0.000	0.000
98	A	157	VAL	0	0.023	0.028	18.905	0.606	0.606	0.000	0.000	0.000	0.000
99	A	158	ALA	0	-0.002	-0.004	21.591	-0.377	-0.377	0.000	0.000	0.000	0.000
100	A	159	PHE	0	0.009	0.003	20.153	0.287	0.287	0.000	0.000	0.000	0.000
101	A	160	VAL	0	0.003	0.007	25.361	-0.153	-0.153	0.000	0.000	0.000	0.000
102	A	161	TYR	0	-0.067	-0.047	24.149	0.057	0.057	0.000	0.000	0.000	0.000
103	A	162	ASP	-1	-0.748	-0.842	27.530	-9.398	-9.398	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.042	-0.037	28.454	-0.268	-0.268	0.000	0.000	0.000	0.000
105	A	164	GLN	0	-0.063	-0.028	28.783	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	165	THR	0	0.001	-0.009	29.872	-0.206	-0.206	0.000	0.000	0.000	0.000
107	A	166	PHE	0	-0.036	-0.016	24.746	-0.251	-0.251	0.000	0.000	0.000	0.000
108	A	167	GLU	-1	-0.827	-0.901	25.951	-9.638	-9.638	0.000	0.000	0.000	0.000
109	A	168	VAL	0	-0.004	-0.013	23.657	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	169	TYR	0	-0.098	-0.087	27.052	0.325	0.325	0.000	0.000	0.000	0.000
111	A	170	ASP	-1	-0.784	-0.892	28.773	-9.677	-9.677	0.000	0.000	0.000	0.000
112	A	171	VAL	0	-0.032	-0.029	23.573	-0.452	-0.452	0.000	0.000	0.000	0.000
113	A	172	VAL	0	-0.011	0.015	25.744	0.332	0.332	0.000	0.000	0.000	0.000
114	A	173	HIS	0	-0.025	-0.021	19.355	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	174	VAL	0	-0.036	-0.012	23.644	0.448	0.448	0.000	0.000	0.000	0.000
116	A	175	LYS	1	0.993	0.978	23.015	11.155	11.155	0.000	0.000	0.000	0.000
117	A	176	ILE	0	0.008	0.017	19.819	0.265	0.265	0.000	0.000	0.000	0.000
118	A	177	ASN	0	-0.036	-0.012	24.089	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	178	PRO	0	0.046	0.011	26.835	-0.288	-0.288	0.000	0.000	0.000	0.000
120	A	179	GLN	0	0.003	0.015	27.137	0.087	0.087	0.000	0.000	0.000	0.000
121	A	180	SER	0	-0.021	-0.001	29.499	0.291	0.291	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)