FMO DATABASE

FMODB ID: MN2KZ

Calculation Name: 2R76-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R76

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EHP5

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1119521.854584
FMO2-HF: Nuclear repulsion	1066659.116949
FMO2-HF: Total energy	-52862.737635
FMO2-MP2: Total energy	-53018.110302

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:ASN)

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

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.
-33.164	-23.459	3.998	-6.061	-7.642	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.019

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	LEU	0	0.027	0.019	3.886	-4.195	-0.990	-0.004	-1.731	-1.470	0.005
4	A	39	SER	0	0.019	0.032	6.141	0.250	0.250	0.000	0.000	0.000	0.000
5	A	40	LEU	0	0.012	-0.008	9.636	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	41	SER	0	0.006	0.006	11.287	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	42	SER	0	-0.004	-0.014	14.952	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	43	SER	0	-0.068	-0.049	17.691	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	44	ASP	-1	-0.778	-0.893	20.455	0.131	0.131	0.000	0.000	0.000	0.000
10	A	45	GLU	-1	-0.861	-0.930	18.710	0.155	0.155	0.000	0.000	0.000	0.000
11	A	46	TYR	0	-0.072	-0.048	19.229	0.068	0.068	0.000	0.000	0.000	0.000
12	A	47	LYS	1	0.786	0.935	19.843	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	48	GLU	-1	-0.774	-0.875	20.227	0.350	0.350	0.000	0.000	0.000	0.000
14	A	49	LEU	0	0.013	0.015	16.596	0.056	0.056	0.000	0.000	0.000	0.000
15	A	50	THR	0	0.038	-0.012	15.671	0.055	0.055	0.000	0.000	0.000	0.000
16	A	51	ARG	1	0.761	0.859	15.400	-0.317	-0.317	0.000	0.000	0.000	0.000
17	A	52	LEU	0	-0.006	-0.005	15.785	0.101	0.101	0.000	0.000	0.000	0.000
18	A	53	VAL	0	0.041	0.022	10.875	0.128	0.128	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.916	0.952	11.105	-0.232	-0.232	0.000	0.000	0.000	0.000
20	A	55	GLU	-1	-0.888	-0.925	11.675	0.812	0.812	0.000	0.000	0.000	0.000
21	A	56	ARG	1	0.814	0.875	10.617	-0.590	-0.590	0.000	0.000	0.000	0.000
22	A	57	LEU	0	0.021	0.024	5.872	0.314	0.314	0.000	0.000	0.000	0.000
23	A	58	ARG	1	0.958	0.985	7.047	-0.576	-0.576	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.054	-0.030	8.747	0.020	0.020	0.000	0.000	0.000	0.000
25	A	60	ASN	0	-0.039	-0.021	5.732	-0.219	-0.219	0.000	0.000	0.000	0.000
26	A	61	ASN	0	-0.024	-0.027	4.738	0.635	0.722	-0.001	-0.005	-0.081	0.000
27	A	62	VAL	0	0.020	0.037	2.294	-4.674	-2.180	2.005	-1.519	-2.980	0.017
28	A	63	LYS	1	0.830	0.919	3.889	-2.698	-2.275	0.002	-0.128	-0.297	0.000
29	A	64	ILE	0	-0.008	-0.008	6.167	0.226	0.226	0.000	0.000	0.000	0.000
30	A	65	VAL	0	0.006	0.011	8.475	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	66	ASP	-1	-0.908	-0.958	10.234	0.086	0.086	0.000	0.000	0.000	0.000
32	A	67	ALA	0	-0.108	-0.063	12.820	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	68	ALA	0	0.028	0.021	10.391	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	69	ASN	0	-0.069	-0.041	12.249	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	70	ASP	-1	-0.895	-0.947	9.794	-1.124	-1.124	0.000	0.000	0.000	0.000
36	A	71	VAL	0	-0.022	0.004	5.708	-0.471	-0.471	0.000	0.000	0.000	0.000
37	A	72	PRO	0	0.030	0.015	3.859	0.264	0.504	0.004	-0.048	-0.196	0.000
38	A	73	VAL	0	-0.023	-0.015	6.928	0.767	0.767	0.000	0.000	0.000	0.000
39	A	74	LEU	0	0.021	0.014	8.508	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	75	ARG	1	0.884	0.933	10.274	0.295	0.295	0.000	0.000	0.000	0.000
41	A	76	LEU	0	0.035	0.006	13.320	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	77	ILE	0	-0.025	-0.015	16.164	0.009	0.009	0.000	0.000	0.000	0.000
43	A	78	THR	0	0.005	0.008	19.360	0.018	0.018	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.832	-0.884	20.840	0.091	0.091	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.048	-0.011	22.819	0.002	0.002	0.000	0.000	0.000	0.000
46	A	81	LEU	0	0.000	-0.017	26.199	0.006	0.006	0.000	0.000	0.000	0.000
47	A	82	GLU	-1	-0.871	-0.902	28.852	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	83	ARG	1	0.900	0.936	31.793	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	84	SER	0	0.031	0.015	34.625	0.002	0.002	0.000	0.000	0.000	0.000
50	A	85	THR	0	-0.071	-0.052	37.218	0.006	0.006	0.000	0.000	0.000	0.000
51	A	86	LEU	0	0.023	0.030	36.851	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	87	SER	0	-0.027	-0.054	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	88	LEU	0	0.014	-0.007	43.577	0.003	0.003	0.000	0.000	0.000	0.000
54	A	89	TYR	0	0.004	0.026	45.711	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	90	PRO	0	-0.005	-0.018	49.691	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	91	THR	0	-0.032	-0.024	51.969	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	92	GLY	0	-0.017	0.006	51.204	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	93	ASN	0	-0.022	0.002	48.166	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	94	VAL	0	0.012	-0.006	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	95	ALA	0	-0.020	-0.012	44.495	0.003	0.003	0.000	0.000	0.000	0.000
61	A	96	GLU	-1	-0.865	-0.889	39.672	0.031	0.031	0.000	0.000	0.000	0.000
62	A	97	TYR	0	-0.145	-0.102	36.839	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	98	GLU	-1	-0.739	-0.845	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	99	LEU	0	-0.088	-0.042	30.200	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	100	ILE	0	0.025	0.002	27.735	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	101	TYR	0	-0.080	-0.060	21.025	0.013	0.013	0.000	0.000	0.000	0.000
67	A	102	PHE	0	0.020	0.015	24.105	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	103	VAL	0	-0.003	-0.026	18.250	0.018	0.018	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.821	-0.888	18.818	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	105	PHE	0	-0.015	-0.015	11.553	0.076	0.076	0.000	0.000	0.000	0.000
71	A	106	ALA	0	0.029	0.015	14.455	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	107	VAL	0	0.012	0.016	8.225	0.099	0.099	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.008	0.004	10.138	0.101	0.101	0.000	0.000	0.000	0.000
74	A	109	LEU	0	0.032	0.025	6.881	-0.253	-0.253	0.000	0.000	0.000	0.000
75	A	110	PRO	0	0.015	0.015	7.243	0.408	0.408	0.000	0.000	0.000	0.000
76	A	111	GLY	0	0.042	0.015	10.205	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	112	LYS	1	0.734	0.873	11.786	1.271	1.271	0.000	0.000	0.000	0.000
78	A	113	GLU	-1	-0.789	-0.872	14.206	-0.870	-0.870	0.000	0.000	0.000	0.000
79	A	114	ALA	0	-0.009	-0.021	13.937	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	115	GLN	0	-0.023	-0.018	14.021	0.018	0.018	0.000	0.000	0.000	0.000
81	A	116	PRO	0	-0.011	-0.005	14.657	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	117	PHE	0	0.015	-0.001	13.393	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	118	LYS	1	0.824	0.889	16.856	0.255	0.255	0.000	0.000	0.000	0.000
84	A	119	ILE	0	-0.029	-0.015	15.744	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	120	GLU	-1	-0.844	-0.911	20.272	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	121	ILE	0	-0.062	-0.031	20.419	0.004	0.004	0.000	0.000	0.000	0.000
87	A	122	ARG	1	0.815	0.884	24.693	0.029	0.029	0.000	0.000	0.000	0.000
88	A	123	ARG	1	0.802	0.864	26.869	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	124	ASP	-1	-0.818	-0.901	30.321	0.026	0.026	0.000	0.000	0.000	0.000
90	A	125	TYR	0	-0.065	-0.037	34.124	0.008	0.008	0.000	0.000	0.000	0.000
91	A	126	LEU	0	0.042	0.022	36.658	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	127	ASP	-1	-0.794	-0.863	39.937	0.052	0.052	0.000	0.000	0.000	0.000
93	A	128	ASP	-1	-0.784	-0.882	41.553	0.066	0.066	0.000	0.000	0.000	0.000
94	A	129	PRO	0	-0.018	-0.025	43.408	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	130	ARG	1	0.876	0.947	43.165	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	131	THR	0	0.039	0.005	45.101	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	132	ALA	0	0.086	0.035	42.918	0.003	0.003	0.000	0.000	0.000	0.000
98	A	133	LEU	0	-0.006	0.013	39.918	0.004	0.004	0.000	0.000	0.000	0.000
99	A	134	ALA	0	-0.044	-0.028	39.778	0.007	0.007	0.000	0.000	0.000	0.000
100	A	135	LYS	1	0.902	0.932	38.735	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	136	SER	0	-0.022	-0.019	36.756	0.001	0.001	0.000	0.000	0.000	0.000
102	A	137	ARG	1	0.876	0.937	34.977	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	138	GLU	-1	-0.886	-0.943	33.913	0.092	0.092	0.000	0.000	0.000	0.000
104	A	139	MET	0	0.019	0.021	32.654	0.005	0.005	0.000	0.000	0.000	0.000
105	A	140	GLU	-1	-0.749	-0.841	28.165	0.156	0.156	0.000	0.000	0.000	0.000
106	A	141	LEU	0	-0.058	-0.021	29.060	0.018	0.018	0.000	0.000	0.000	0.000
107	A	142	LEU	0	0.055	0.026	28.275	0.016	0.016	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.022	0.005	26.489	0.006	0.006	0.000	0.000	0.000	0.000
109	A	144	LYS	1	0.842	0.904	24.679	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	145	GLU	-1	-0.831	-0.881	23.262	0.197	0.197	0.000	0.000	0.000	0.000
111	A	146	MET	0	-0.012	0.011	22.765	0.017	0.017	0.000	0.000	0.000	0.000
112	A	147	ARG	1	0.835	0.882	21.050	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	148	ILE	0	-0.021	-0.005	18.803	0.038	0.038	0.000	0.000	0.000	0.000
114	A	149	GLN	0	0.003	-0.006	17.918	0.030	0.030	0.000	0.000	0.000	0.000
115	A	150	ALA	0	0.000	0.005	18.121	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	151	ALA	0	0.000	0.000	14.756	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	152	ASP	-1	-0.822	-0.904	13.288	0.692	0.692	0.000	0.000	0.000	0.000
118	A	153	ARG	1	0.893	0.959	13.221	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	154	ILE	0	0.010	0.004	11.091	-0.103	-0.103	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.019	0.007	7.515	-0.192	-0.192	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.001	0.014	8.387	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.008	0.010	10.437	-0.210	-0.210	0.000	0.000	0.000	0.000
123	A	158	MET	0	-0.042	-0.010	3.544	0.324	0.482	0.000	-0.022	-0.136	0.000
124	A	159	ALA	0	0.082	0.054	5.832	-0.629	-0.629	0.000	0.000	0.000	0.000
125	A	160	SER	0	-0.065	-0.053	6.821	-0.123	-0.123	0.000	0.000	0.000	0.000
126	A	161	THR	0	-0.096	-0.065	8.225	0.028	0.028	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.876	-0.962	2.258	-21.828	-18.730	1.992	-2.608	-2.482	-0.037
128	A	163	VAL	0	0.019	0.019	6.884	0.227	0.227	0.000	0.000	0.000	0.000
129	A	164	ASN	0	-0.039	-0.028	9.383	0.340	0.340	0.000	0.000	0.000	0.000
130	A	165	LEU	0	-0.041	-0.014	8.645	0.233	0.233	0.000	0.000	0.000	0.000
131	A	166	GLU	-1	-0.967	-0.976	8.970	-1.835	-1.835	0.000	0.000	0.000	0.000
132	A	167	HIS	0	-0.089	-0.030	11.367	0.438	0.438	0.000	0.000	0.000	0.000

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