FMO DATABASE

FMODB ID: 98YY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-635221.259271
FMO2-HF: Nuclear repulsion	597477.412782
FMO2-HF: Total energy	-37743.846489
FMO2-MP2: Total energy	-37850.513023

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.
-11.923	-7.837	8.903	-5.02	-7.968	-0.032

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 : 0.050 / q_NPA : 0.029

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	-0.826	-0.924	1.975	-13.115	-12.487	6.526	-3.525	-3.629	-0.032
4	A	4	LEU	0	-0.009	-0.002	2.683	-0.307	1.242	1.782	-0.682	-2.649	0.001
5	A	5	ALA	0	-0.017	-0.017	2.401	-0.700	0.780	0.576	-0.780	-1.276	-0.001
6	A	6	GLN	0	-0.032	-0.015	3.638	0.824	1.093	0.020	-0.024	-0.264	0.000
7	A	7	LEU	0	0.001	0.001	7.143	0.492	0.492	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.011	-0.010	4.416	0.392	0.552	-0.001	-0.009	-0.150	0.000
9	A	9	ALA	0	-0.005	-0.001	8.072	0.224	0.224	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.006	10.778	0.088	0.088	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.010	0.001	10.509	0.078	0.078	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.902	-0.947	12.533	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.022	0.012	15.857	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.011	0.011	14.516	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.015	0.005	16.144	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.023	-0.011	17.618	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.001	0.006	18.634	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.025	-0.001	15.556	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.961	0.985	20.133	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	0.026	22.803	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.012	0.001	22.796	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.062	-0.029	23.095	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.023	0.002	24.664	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.056	0.023	28.371	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.925	0.960	29.887	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.792	0.878	28.207	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.045	0.025	24.661	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.018	0.011	28.766	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.020	-0.010	32.216	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.022	0.007	26.984	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.024	-0.011	28.832	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.026	0.000	30.740	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.006	-0.015	32.378	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.036	-0.022	29.450	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.008	0.008	31.427	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.048	-0.010	34.097	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.005	0.006	35.682	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.030	0.002	37.142	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.005	-0.002	38.148	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.001	-0.007	39.977	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.050	0.007	40.456	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.013	0.009	41.533	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.792	-0.864	41.368	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.052	0.022	36.269	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.065	-0.032	39.317	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.814	0.872	41.635	0.040	0.040	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.014	37.230	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.061	-0.036	35.683	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.009	0.003	38.230	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.043	-0.008	36.237	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.070	0.031	40.798	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.082	0.041	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.012	0.016	42.594	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.036	0.014	38.960	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.012	-0.005	37.964	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.012	-0.006	37.653	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.008	-0.005	37.620	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.017	0.010	32.664	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.003	0.009	33.434	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.017	-0.007	34.499	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.949	0.961	31.827	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.024	0.021	29.372	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.821	0.891	30.114	0.059	0.059	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.864	-0.901	31.074	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.882	-0.938	26.580	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.004	0.005	26.213	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.018	24.628	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.027	-0.009	27.747	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.807	-0.878	31.343	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.015	-0.025	34.611	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.001	0.016	38.005	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.948	0.965	41.413	0.060	0.060	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.758	-0.863	44.749	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.012	-0.018	48.440	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.057	-0.016	50.366	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.873	0.918	46.049	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.039	-0.015	41.290	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.059	-0.018	41.458	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.025	-0.002	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.019	-0.012	34.865	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.040	0.020	28.078	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.835	0.917	28.987	0.152	0.152	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.017	0.008	22.441	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.803	-0.904	24.261	-0.236	-0.236	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.003	-0.002	19.775	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	-0.007	21.334	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.004	-0.009	23.972	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.014	0.015	19.615	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.012	0.009	18.568	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.015	-0.004	20.689	0.024	0.024	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.029	-0.015	22.440	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.007	-0.014	16.954	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.020	-0.018	20.272	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.928	0.959	22.298	0.142	0.142	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.011	20.793	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.041	-0.001	18.570	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.036	-0.016	21.033	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.062	-0.009	25.163	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)