FMO DATABASE

FMODB ID: 2JR4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1074034.64237
FMO2-HF: Nuclear repulsion	1024369.176351
FMO2-HF: Total energy	-49665.466019
FMO2-MP2: Total energy	-49813.271668

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.
-14.756	-4.307	9.271	-5.786	-13.934	-0.029

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 : -0.019 / 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	3	GLY	0	-0.015	-0.009	3.801	-0.179	1.989	-0.015	-1.011	-1.142	0.005
4	A	4	VAL	0	-0.073	-0.042	2.235	0.413	0.984	3.865	-1.092	-3.345	0.002
5	A	5	VAL	0	0.019	0.018	2.780	-6.996	-4.460	0.697	-1.721	-1.512	-0.020
6	A	6	ARG	1	0.906	0.956	2.228	-7.649	-5.139	2.296	-0.968	-3.838	-0.003
7	A	7	LEU	0	-0.038	-0.008	4.104	0.301	0.434	0.005	-0.034	-0.104	0.000
8	A	8	GLU	-1	-0.871	-0.947	7.197	0.425	0.425	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.088	-0.058	9.431	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.028	-0.012	12.650	0.072	0.072	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.049	-0.045	15.184	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.029	0.015	17.895	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.898	-0.961	20.806	0.127	0.127	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.936	-0.979	21.973	0.114	0.114	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.003	0.000	21.640	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.024	-0.003	19.958	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.013	0.008	16.787	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.005	-0.007	17.355	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.000	-0.008	11.985	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.038	0.015	14.642	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.917	0.959	16.220	0.305	0.305	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.988	0.977	12.994	0.266	0.266	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.047	0.036	11.028	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.833	-0.935	12.547	-0.504	-0.504	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.051	-0.019	14.179	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.008	0.004	9.171	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.022	10.787	-0.185	-0.185	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.010	0.006	12.769	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.006	-0.008	15.187	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.028	0.017	14.701	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.005	0.001	16.734	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.013	0.010	18.081	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.023	-0.017	15.862	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.004	0.001	11.224	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.002	-0.003	7.207	0.047	0.047	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	-0.003	8.348	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.019	0.004	6.079	0.215	0.215	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.041	0.035	6.857	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.014	0.016	5.995	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.011	-0.024	8.425	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.024	0.001	11.935	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.001	0.014	15.498	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.020	-0.001	13.257	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.057	0.024	14.767	0.051	0.051	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.066	-0.012	10.274	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.044	0.019	14.939	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.024	-0.004	18.044	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.006	-0.014	20.047	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.841	-0.935	23.320	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.027	-0.015	25.010	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.099	-0.040	25.822	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.794	-0.863	29.065	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.021	-0.025	28.761	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.014	-0.038	29.455	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.051	0.053	27.279	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.001	-0.011	25.369	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.035	-0.021	26.846	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.860	-0.930	29.578	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.095	-0.041	24.781	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.007	0.001	23.388	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.021	0.020	27.129	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.984	0.979	30.272	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.008	-0.010	23.870	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.057	-0.020	27.974	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.942	-0.970	29.524	0.062	0.062	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.068	-0.028	28.916	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.064	-0.027	26.882	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.008	0.017	28.434	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.958	0.958	25.933	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.010	0.013	29.807	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.945	0.962	31.352	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.017	0.012	33.611	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.024	-0.021	35.154	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.848	-0.917	29.817	0.193	0.193	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.941	0.962	30.598	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.816	0.932	23.159	-0.316	-0.316	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.073	0.023	28.180	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.918	-0.973	24.048	0.293	0.293	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.035	0.034	26.667	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.047	0.014	22.084	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.030	-0.002	23.322	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.041	0.041	24.575	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.011	20.720	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.030	-0.010	19.400	0.047	0.047	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.011	0.000	20.796	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.941	0.981	21.980	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.041	-0.003	16.130	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	-0.007	18.351	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.054	-0.036	20.138	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.079	-0.024	18.026	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.028	0.023	17.169	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.016	-0.010	11.994	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.034	-0.025	11.211	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	0.010	11.993	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.009	0.004	12.580	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	-0.008	14.695	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.042	0.024	16.268	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.019	16.602	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.954	-0.990	18.676	-0.259	-0.259	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.949	0.964	20.738	0.317	0.317	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.028	-0.009	17.151	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.913	0.965	17.941	0.362	0.362	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.031	0.018	15.023	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.846	0.925	19.052	0.261	0.261	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.013	0.006	19.211	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.023	-0.003	23.178	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.920	0.945	26.069	0.090	0.090	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.035	0.017	27.879	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.043	0.046	22.626	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.017	20.993	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.026	0.007	14.373	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	-0.015	17.398	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.014	0.009	12.235	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.036	-0.028	15.300	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.697	-0.805	16.771	0.265	0.265	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.004	-0.014	18.409	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.922	-0.973	19.501	0.279	0.279	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.005	0.043	19.335	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.035	-0.021	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.856	0.902	15.340	-0.341	-0.341	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.015	0.014	11.497	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.745	0.849	11.187	-0.251	-0.251	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.760	-0.893	4.616	1.683	1.812	-0.001	-0.007	-0.120	0.000
124	A	124	VAL	0	-0.033	-0.027	6.811	0.119	0.119	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.059	-0.040	2.759	-3.478	-1.201	2.425	-0.931	-3.771	-0.013
126	A	126	VAL	0	0.017	-0.001	4.180	0.607	0.732	-0.001	-0.022	-0.102	0.000
127	A	127	ARG	1	0.927	0.967	5.986	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.035	0.024	7.957	0.254	0.254	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.010	0.002	11.358	-0.012	-0.012	0.000	0.000	0.000	0.000

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