FMO DATABASE

FMODB ID: 896VY

Calculation Name: 2CGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CGQ

Chain ID: A

ChEMBL ID:

UniProt ID: P71603

Base Structure: X-ray

Registration Date: 2023-09-23

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-470529.338973
FMO2-HF: Nuclear repulsion	441528.42226
FMO2-HF: Total energy	-29000.916713
FMO2-MP2: Total energy	-29086.839615

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-17.259	-14.172	10.101	-6.697	-6.491	-0.059

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.015

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	2	GLU	-1	-0.878	-0.952	3.504	-1.700	0.490	0.027	-1.028	-1.188	0.004
4	A	3	GLU	-1	-0.923	-0.960	1.966	-17.420	-16.800	10.075	-5.560	-5.136	-0.063
5	A	4	ALA	0	-0.013	0.010	4.142	0.607	0.884	-0.001	-0.109	-0.167	0.000
6	A	5	ILE	0	0.072	0.034	6.031	0.405	0.405	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.008	0.019	6.981	0.350	0.350	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.023	0.021	8.295	0.150	0.150	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.015	-0.035	10.028	0.112	0.112	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.016	-0.017	11.420	0.090	0.090	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.054	-0.033	11.984	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.785	0.870	14.099	0.302	0.302	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.059	-0.022	15.952	0.043	0.043	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.052	-0.028	16.730	0.027	0.027	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.849	0.932	18.772	0.169	0.169	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.041	-0.014	16.667	0.019	0.019	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.873	-0.943	15.742	-0.338	-0.338	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.805	0.896	15.174	0.097	0.097	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.029	0.014	12.656	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.011	0.012	10.532	0.081	0.081	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.018	-0.010	10.094	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.062	0.024	10.779	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.014	0.000	12.254	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.049	-0.015	14.506	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.030	0.002	16.805	0.029	0.029	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.023	0.003	15.661	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.036	-0.015	19.304	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.905	-0.961	23.044	0.013	0.013	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.848	-0.905	19.497	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.054	-0.026	15.492	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.006	0.028	19.950	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.010	-0.018	16.393	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.810	-0.903	22.091	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.021	-0.008	24.058	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.003	0.011	25.281	0.006	0.006	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.861	0.924	20.973	0.072	0.072	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.015	0.008	19.727	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.019	-0.004	20.617	0.012	0.012	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.041	-0.015	19.609	0.009	0.009	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.004	0.000	14.052	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.032	-0.014	16.137	0.016	0.016	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.019	-0.002	17.370	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.776	-0.863	15.422	-0.210	-0.210	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.014	-0.008	11.098	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.875	-0.947	13.772	0.127	0.127	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.929	-0.970	15.972	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.964	-0.957	9.233	-0.541	-0.541	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.077	-0.054	6.789	0.021	0.021	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.957	-0.961	11.857	0.157	0.157	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.050	-0.011	12.677	0.054	0.054	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.005	-0.010	16.249	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.005	-0.008	15.432	0.043	0.043	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.060	-0.055	19.646	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.033	-0.004	23.026	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.957	0.979	25.444	-0.124	-0.124	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.822	-0.877	20.365	0.212	0.212	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.038	0.016	21.039	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.071	-0.036	22.044	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.036	-0.023	22.654	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.001	0.026	17.309	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.744	0.857	19.595	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.044	-0.036	16.431	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.044	0.021	11.046	0.022	0.022	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.049	0.022	12.003	0.089	0.089	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.766	-0.844	13.072	0.367	0.367	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.000	0.019	12.332	0.020	0.020	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.032	-0.050	8.411	0.081	0.081	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.027	-0.031	10.354	0.112	0.112	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.030	-0.033	12.756	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.017	0.020	9.201	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.004	-0.014	9.392	0.014	0.014	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.082	-0.034	10.323	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	72	TRP	0	-0.034	0.002	12.495	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.100	-0.035	8.573	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)