FMO DATABASE

FMODB ID: N18YQ

Calculation Name: 2GN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GN5

Chain ID: A

ChEMBL ID:

UniProt ID: P69542

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-550572.171397
FMO2-HF: Nuclear repulsion	516700.737009
FMO2-HF: Total energy	-33871.434389
FMO2-MP2: Total energy	-33971.720958

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.
-4.454	-1.907	0.732	0.16	-3.438	0

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 : -0.022 / q_NPA : -0.023

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	3	LYN	0	-0.018	-0.029	3.582	-3.539	-1.922	0.080	0.579	-2.275	0.005
4	A	4	VAL	0	0.043	0.004	6.780	0.218	0.218	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.917	-0.933	6.498	0.994	0.994	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.080	0.054	8.049	0.129	0.129	0.000	0.000	0.000	0.000
7	A	7	LYN	0	0.104	0.019	6.958	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.037	0.040	8.536	-0.142	-0.142	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.214	-0.002	11.961	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.015	-0.045	14.641	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.062	0.018	16.640	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.022	0.000	19.475	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.082	-0.030	16.684	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.008	-0.017	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.011	0.025	21.121	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.987	0.986	23.345	0.098	0.098	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.119	-0.090	25.155	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	0.000	28.382	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.116	0.051	29.673	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.026	-0.002	32.170	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.852	0.924	35.253	0.064	0.064	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.037	-0.028	36.642	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.013	38.991	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.972	0.959	39.788	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.013	-0.009	40.500	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.132	0.073	39.042	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.128	-0.038	36.033	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.033	-0.051	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.031	0.028	29.686	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.869	-0.900	27.467	-0.127	-0.127	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.193	-0.109	24.633	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.081	0.035	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.118	-0.060	18.725	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.071	0.038	20.140	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.033	0.004	14.237	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.918	-0.967	13.861	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.028	-0.017	12.262	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.020	0.043	10.687	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.001	0.032	11.769	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.919	-0.930	13.098	0.115	0.115	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.054	-0.089	15.484	0.050	0.050	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.030	0.005	13.015	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.086	0.050	14.505	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.036	-0.016	16.676	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.039	-0.009	17.231	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LYN	0	-0.074	-0.051	19.029	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.025	0.043	15.409	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.060	-0.054	19.920	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.005	-0.044	19.044	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.765	-0.847	21.359	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.792	-0.809	24.231	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.036	-0.004	26.546	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.054	-0.066	22.070	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.078	0.027	22.398	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.020	0.003	20.690	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.034	-0.001	15.436	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.057	0.017	16.185	0.037	0.037	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.031	-0.062	14.818	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.169	0.096	11.623	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.155	-0.031	5.660	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.107	-0.156	7.897	-0.214	-0.214	0.000	0.000	0.000	0.000
62	A	62	THR	-1	-0.722	-0.839	6.561	-1.256	-1.256	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.017	0.014	8.681	0.189	0.189	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.017	-0.008	11.427	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.053	0.041	13.845	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.193	-0.105	16.626	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.050	-0.019	16.592	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.113	-0.020	13.844	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.730	0.828	19.796	0.191	0.191	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.090	-0.150	23.494	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.034	0.006	26.641	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.062	-0.019	29.159	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.114	0.024	29.429	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	0.023	26.344	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.093	0.116	20.131	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.116	-0.082	22.973	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.131	0.201	16.355	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.090	0.063	20.739	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.847	-0.914	22.834	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	80	ARG	0	0.004	-0.029	19.908	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.038	0.054	14.522	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.754	0.823	15.974	0.309	0.309	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	-0.007	11.954	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.041	-0.048	9.948	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.022	0.045	8.889	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.070	0.055	3.283	-0.308	-0.125	0.012	-0.042	-0.154	0.000
87	A	87	LYS	1	0.806	0.915	2.796	-0.147	0.600	0.640	-0.377	-1.009	-0.005

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