FMO DATABASE

FMODB ID: MV8RZ

Calculation Name: 2CU6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CU6

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W28

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615737.195785
FMO2-HF: Nuclear repulsion	580909.868829
FMO2-HF: Total energy	-34827.326956
FMO2-MP2: Total energy	-34930.018769

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-3.491	1.446	0.38	-2.156	-3.161	-0.002

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.006

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	8	GLU	-1	-0.842	-0.916	2.307	-3.851	0.224	0.370	-2.000	-2.445	-0.002
4	A	9	ALA	0	0.017	0.002	3.106	0.645	1.251	0.011	-0.120	-0.498	0.000
5	A	10	GLN	0	-0.028	-0.017	4.720	0.515	0.771	-0.001	-0.036	-0.218	0.000
6	A	11	ALA	0	0.041	0.017	6.248	0.425	0.425	0.000	0.000	0.000	0.000
7	A	12	TRP	0	0.036	0.012	7.188	0.235	0.235	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.010	0.019	9.263	0.095	0.095	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.077	-0.041	10.314	0.069	0.069	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.029	0.004	11.703	0.073	0.073	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.943	-0.966	13.172	0.044	0.044	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.063	-0.020	15.549	0.040	0.040	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.054	-0.024	16.792	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	TYR	0	-0.049	-0.023	19.150	0.014	0.014	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.846	-0.930	22.476	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.063	-0.051	24.947	0.012	0.012	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.955	-0.969	28.527	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.059	-0.027	26.791	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.016	0.010	27.477	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.035	-0.025	23.212	0.008	0.008	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.738	-0.833	18.109	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.053	-0.012	16.950	0.014	0.014	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.021	0.005	13.815	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.082	-0.059	16.884	0.050	0.050	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.023	0.019	19.453	0.015	0.015	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.023	0.019	19.307	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.080	-0.043	19.957	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.000	0.000	13.769	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.081	-0.072	16.791	0.031	0.031	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.879	-0.951	13.908	-0.253	-0.253	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.036	-0.012	8.844	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.035	0.037	9.391	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.028	-0.014	6.242	0.053	0.053	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.959	-0.980	6.527	-1.023	-1.023	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.029	0.014	6.289	0.185	0.185	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.032	-0.030	9.139	0.058	0.058	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.891	0.937	11.245	0.434	0.434	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.018	0.012	10.371	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	44	TYR	0	0.001	0.023	11.872	0.108	0.108	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.012	0.005	12.985	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.905	0.984	15.182	0.219	0.219	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.015	-0.012	17.641	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.006	-0.006	19.849	0.015	0.015	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.017	-0.017	23.087	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.026	0.005	25.858	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.017	0.004	27.945	0.008	0.008	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.023	-0.011	30.474	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.007	0.005	32.245	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.005	-0.004	30.799	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.030	0.024	29.183	0.006	0.006	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.036	-0.026	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	HIS	0	0.020	0.001	30.552	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.806	-0.905	24.922	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.018	-0.030	25.753	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.021	0.023	22.149	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.080	0.035	21.434	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.884	-0.943	20.779	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.037	-0.031	21.132	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	64	VAL	0	0.045	0.020	15.883	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.934	0.974	16.273	0.233	0.233	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.086	-0.049	16.740	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.021	0.028	14.985	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	68	LEU	0	0.071	0.025	10.920	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	69	SER	0	-0.077	-0.041	12.108	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.817	0.912	13.088	0.377	0.377	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.004	0.012	7.177	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.022	-0.027	7.109	0.111	0.111	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.012	-0.009	8.427	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.022	0.000	9.048	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.981	-0.992	11.508	-0.297	-0.297	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.943	-0.971	14.384	-0.273	-0.273	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.063	-0.041	13.702	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.912	-0.946	15.901	-0.242	-0.242	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.037	-0.037	17.106	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.923	-0.955	19.119	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.016	-0.003	20.938	0.000	0.000	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.005	0.001	22.540	0.015	0.015	0.000	0.000	0.000	0.000
78	A	83	PHE	0	-0.008	-0.011	25.124	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-1.016	-0.964	26.103	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.034	-0.042	23.303	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.050	0.022	25.902	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.002	-0.006	23.512	0.009	0.009	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.018	-0.016	26.853	0.005	0.005	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.067	0.016	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.056	-0.017	27.252	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.880	0.941	21.867	0.048	0.048	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.012	0.024	22.098	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.028	-0.028	19.555	0.011	0.011	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.932	-0.982	21.493	0.069	0.069	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.881	0.948	18.330	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.023	0.006	22.633	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)