FMO DATABASE

FMODB ID: 6N7ZZ

Calculation Name: 2CU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL7

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1074325.716778
FMO2-HF: Nuclear repulsion	1024659.672077
FMO2-HF: Total energy	-49666.044702
FMO2-MP2: Total energy	-49813.838867

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:1:MET)

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

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.
-13.535	-3.022	6.079	-4.664	-11.926	-0.021

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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

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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	3	GLY	0	-0.015	-0.010	3.801	-0.246	1.910	-0.015	-1.005	-1.136	0.005
4	A	4	VAL	0	-0.073	-0.043	2.415	0.187	1.382	1.989	-0.676	-2.507	0.001
5	A	5	VAL	0	0.014	0.017	2.831	-5.852	-3.865	0.419	-1.292	-1.114	-0.014
6	A	6	ARG	1	0.895	0.930	2.318	-7.259	-4.884	1.364	-0.772	-2.967	-0.003
7	A	7	LEU	0	-0.035	-0.005	4.293	0.347	0.451	0.001	-0.027	-0.078	0.000
8	A	8	GLU	-1	-0.872	-0.945	7.405	0.379	0.379	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.087	-0.063	9.597	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.020	-0.008	12.849	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.055	-0.051	15.203	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.032	0.018	18.013	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.790	-0.898	20.783	0.122	0.122	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.922	21.838	0.115	0.115	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.013	0.010	21.598	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.019	-0.001	20.032	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.010	0.007	16.947	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.012	0.017	17.542	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.006	-0.008	12.217	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.032	0.005	15.013	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.865	0.913	16.666	0.323	0.323	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.982	0.978	13.303	0.291	0.291	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.046	0.029	11.243	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.778	-0.883	12.835	-0.517	-0.517	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.053	-0.022	14.544	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	0.004	9.487	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.021	11.101	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.012	0.005	12.775	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.003	-0.006	15.439	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.026	0.013	14.884	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.021	-0.008	16.950	0.078	0.078	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.024	0.017	18.147	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.021	-0.016	16.244	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.001	-0.001	11.562	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.007	-0.004	7.739	0.065	0.065	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.002	0.000	8.717	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.021	0.006	5.718	0.215	0.215	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.052	0.036	6.927	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.017	0.021	5.528	0.073	0.073	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.024	-0.037	8.106	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.030	0.007	11.618	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.034	-0.021	15.188	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.002	0.006	13.180	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.041	0.027	14.720	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.067	-0.011	10.419	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.049	0.017	15.050	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.028	-0.007	18.275	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.006	-0.002	20.314	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.839	-0.936	23.570	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.034	-0.022	25.285	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.098	-0.036	26.090	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.785	-0.854	29.367	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.009	-0.024	28.954	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.026	-0.043	29.607	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.041	0.037	27.692	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.009	-0.003	25.492	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.026	-0.019	26.972	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.768	-0.873	29.655	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.069	-0.023	25.094	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.015	-0.007	23.430	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.001	0.006	27.125	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.872	0.913	30.239	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.025	-0.019	23.846	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.049	-0.021	27.917	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.928	-0.961	29.412	0.056	0.056	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.071	-0.030	29.059	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.066	-0.030	26.679	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.007	0.019	28.252	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.784	0.845	26.380	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.001	0.008	29.558	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.948	0.951	31.165	-0.162	-0.162	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.024	0.011	33.280	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.021	-0.011	34.747	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.804	-0.858	29.068	0.192	0.192	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.932	0.959	30.289	-0.175	-0.175	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.780	0.898	22.533	-0.317	-0.317	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.060	0.019	27.763	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.873	-0.943	24.124	0.318	0.318	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.024	0.028	26.390	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.037	0.018	20.620	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.007	-0.044	23.010	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.023	0.033	24.204	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.013	20.500	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.042	-0.023	19.148	0.047	0.047	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.016	-0.002	20.570	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.921	0.973	21.921	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.049	-0.009	15.961	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.026	-0.011	18.249	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.042	-0.028	19.990	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.085	-0.033	18.212	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.026	0.022	17.163	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.008	-0.014	11.933	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.031	-0.022	11.230	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.000	0.010	12.227	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.007	0.002	12.897	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	-0.003	15.202	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.049	0.026	16.750	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.016	0.019	16.857	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.818	-0.896	18.889	-0.270	-0.270	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.877	0.921	20.959	0.320	0.320	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.025	-0.012	17.402	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.909	0.967	18.196	0.384	0.384	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.023	0.011	15.446	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.774	0.871	19.459	0.291	0.291	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.016	0.008	19.722	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.031	0.010	23.624	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.925	0.949	26.485	0.101	0.101	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.030	0.013	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.028	0.035	23.030	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.005	0.005	21.344	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.021	0.004	14.725	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.016	17.671	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	0.004	11.966	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.030	-0.026	15.408	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.691	-0.783	16.696	0.241	0.241	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.012	-0.010	18.333	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.827	-0.907	19.146	0.307	0.307	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.009	0.048	19.278	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.042	-0.027	20.054	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.846	0.895	15.537	-0.323	-0.323	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	0.007	11.724	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.759	0.848	11.251	-0.217	-0.217	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.761	-0.861	4.812	1.707	1.836	-0.001	-0.002	-0.125	0.000
124	A	124	VAL	0	-0.031	-0.031	6.886	0.108	0.108	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.069	-0.046	2.758	-3.850	-1.378	2.323	-0.877	-3.918	-0.010
126	A	126	VAL	0	0.012	-0.001	4.518	0.591	0.686	-0.001	-0.013	-0.081	0.000
127	A	127	ARG	1	0.921	0.957	6.106	0.186	0.186	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.040	0.031	8.018	0.275	0.275	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.004	0.009	11.425	-0.019	-0.019	0.000	0.000	0.000	0.000

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