FMO DATABASE

FMODB ID: 3JNNL

Calculation Name: 3CUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUO

Chain ID: A

ChEMBL ID:

UniProt ID: P77295

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-634307.288507
FMO2-HF: Nuclear repulsion	596564.527231
FMO2-HF: Total energy	-37742.761276
FMO2-MP2: Total energy	-37849.472848

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.
-0.558	4.392	4.826	-3.052	-6.723	-0.005

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 : 0.032 / q_NPA : 0.005

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	GLU	-1	-0.862	-0.931	2.952	-2.508	0.119	0.052	-1.092	-1.587	-0.002
4	A	4	LEU	0	-0.052	-0.018	2.051	-0.484	0.099	4.500	-1.378	-3.705	-0.002
5	A	5	ALA	0	-0.007	-0.014	2.788	0.039	1.378	0.270	-0.539	-1.070	-0.001
6	A	6	GLN	0	-0.040	-0.023	4.074	0.867	1.081	0.005	-0.034	-0.185	0.000
7	A	7	LEU	0	0.028	0.015	6.965	0.421	0.421	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.014	0.008	4.133	0.307	0.494	-0.001	-0.009	-0.176	0.000
9	A	9	ALA	0	-0.014	-0.010	7.858	0.249	0.249	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	0.007	10.730	0.156	0.156	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.028	-0.011	10.336	0.101	0.101	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.896	-0.938	12.376	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.007	-0.008	15.689	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.014	-0.007	14.119	0.042	0.042	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.005	15.873	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.003	0.003	17.338	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.031	0.019	18.793	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.007	-0.009	15.484	0.030	0.030	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.975	0.988	19.974	0.136	0.136	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.024	0.018	22.429	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.019	-0.015	22.637	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.066	-0.028	22.699	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.026	-0.004	24.626	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.075	0.031	28.355	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.922	0.955	29.850	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.886	0.928	28.364	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.075	0.050	24.633	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.009	0.000	28.775	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.011	-0.004	32.215	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	0.006	26.613	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.001	-0.010	29.350	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.023	-0.005	31.016	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.022	-0.019	32.432	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.017	-0.002	29.850	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.033	-0.011	31.903	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.033	-0.009	34.229	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.007	0.014	35.971	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.011	-0.014	37.206	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.035	0.017	38.238	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.013	-0.010	39.817	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.067	0.012	40.562	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.014	0.001	41.630	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.897	-0.939	41.206	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.042	0.011	36.236	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.067	-0.033	39.305	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.935	0.962	41.507	0.037	0.037	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.005	0.006	37.209	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.050	-0.017	35.686	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.024	0.009	37.905	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.059	-0.021	36.138	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.083	0.041	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.065	0.025	41.876	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.000	-0.014	42.441	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.028	0.020	38.803	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.003	-0.008	37.772	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.033	0.006	37.496	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.020	-0.008	37.079	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.010	0.007	32.814	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.003	0.004	33.324	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.021	-0.002	34.281	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.976	0.978	31.672	0.063	0.063	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.003	0.006	29.088	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.902	0.954	29.836	0.077	0.077	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.955	-0.976	30.979	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.946	-0.964	24.967	-0.164	-0.164	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.034	-0.008	25.905	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	-0.021	24.558	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.034	-0.017	27.755	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.865	-0.930	31.369	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.029	-0.030	34.374	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.005	0.005	38.059	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.925	0.961	41.383	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.810	-0.895	44.563	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.033	-0.033	48.283	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.006	0.003	50.307	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.931	0.972	45.792	0.053	0.053	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.022	-0.015	40.806	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.084	-0.025	41.250	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.011	-0.006	35.909	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.012	0.006	34.869	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.015	0.013	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.952	1.001	28.799	0.145	0.145	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.014	0.005	22.645	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.855	-0.949	24.661	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.021	0.009	19.978	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.004	21.299	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.026	0.006	23.882	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.006	0.006	19.614	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.018	0.001	18.449	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	0.000	20.678	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.035	-0.014	22.768	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.015	0.005	17.191	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.029	-0.018	20.566	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.932	0.963	22.402	0.090	0.090	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	0.003	21.279	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.058	-0.014	18.948	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.035	-0.023	21.595	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.054	-0.002	25.313	0.001	0.001	0.000	0.000	0.000	0.000

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