FMO DATABASE

FMODB ID: 2NNQR

Calculation Name: 1GL2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: C

ChEMBL ID:

UniProt ID: O70439

Base Structure: X-ray

Registration Date: 2023-09-21

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-248124.239695
FMO2-HF: Nuclear repulsion	223971.900134
FMO2-HF: Total energy	-24152.339561
FMO2-MP2: Total energy	-24222.967066

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(C:139:MET)

Summations of interaction energy for fragment #1(C:139: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.
-10.191	-3.146	3.673	-4.238	-6.479	-0.026

Interaction energy analysis for fragmet #1(C:139:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.002

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	C	141	ARG	1	0.988	0.976	3.791	-1.337	0.726	-0.025	-1.063	-0.975	0.004
4	C	142	ALA	0	0.036	0.028	6.456	0.094	0.094	0.000	0.000	0.000	0.000
5	C	143	THR	0	0.054	0.010	2.418	-2.099	-0.028	1.207	-1.387	-1.890	-0.011
6	C	144	GLN	0	0.056	0.027	2.571	-5.283	-2.402	2.492	-1.785	-3.588	-0.019
7	C	145	SER	0	-0.017	-0.013	5.281	-0.148	-0.118	-0.001	-0.003	-0.026	0.000
8	C	146	ILE	0	0.009	0.010	8.185	-0.050	-0.050	0.000	0.000	0.000	0.000
9	C	147	GLU	-1	-0.819	-0.885	5.238	-1.266	-1.266	0.000	0.000	0.000	0.000
10	C	148	ARG	1	0.935	0.971	8.001	-0.454	-0.454	0.000	0.000	0.000	0.000
11	C	149	SER	0	-0.006	-0.011	10.990	0.002	0.002	0.000	0.000	0.000	0.000
12	C	150	HIS	0	-0.002	0.021	11.774	-0.018	-0.018	0.000	0.000	0.000	0.000
13	C	151	ARG	1	0.862	0.910	8.274	0.430	0.430	0.000	0.000	0.000	0.000
14	C	152	ILE	0	0.024	0.008	14.190	0.014	0.014	0.000	0.000	0.000	0.000
15	C	153	ALA	0	0.004	0.001	16.621	0.007	0.007	0.000	0.000	0.000	0.000
16	C	154	THR	0	-0.004	-0.008	16.550	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	155	GLU	-1	-0.955	-0.970	18.815	-0.039	-0.039	0.000	0.000	0.000	0.000
18	C	156	THR	0	-0.028	-0.026	20.715	0.013	0.013	0.000	0.000	0.000	0.000
19	C	157	ASP	-1	-0.903	-0.944	22.193	-0.055	-0.055	0.000	0.000	0.000	0.000
20	C	158	GLN	0	-0.070	-0.034	20.914	0.005	0.005	0.000	0.000	0.000	0.000
21	C	159	ILE	0	0.052	0.031	24.192	0.005	0.005	0.000	0.000	0.000	0.000
22	C	160	GLY	0	0.008	0.007	26.502	0.005	0.005	0.000	0.000	0.000	0.000
23	C	161	THR	0	-0.073	-0.053	27.949	0.001	0.001	0.000	0.000	0.000	0.000
24	C	162	GLU	-1	-0.955	-0.966	29.379	-0.037	-0.037	0.000	0.000	0.000	0.000
25	C	163	ILE	0	0.019	0.003	30.168	0.004	0.004	0.000	0.000	0.000	0.000
26	C	164	ILE	0	-0.052	-0.028	31.429	0.003	0.003	0.000	0.000	0.000	0.000
27	C	165	GLH	0	-0.097	-0.083	33.920	0.002	0.002	0.000	0.000	0.000	0.000
28	C	166	GLU	-1	-0.824	-0.906	35.341	-0.016	-0.016	0.000	0.000	0.000	0.000
29	C	167	LEU	0	-0.023	-0.017	36.208	0.003	0.003	0.000	0.000	0.000	0.000
30	C	168	GLY	0	-0.018	-0.002	38.554	0.002	0.002	0.000	0.000	0.000	0.000
31	C	169	GLU	-1	-0.847	-0.885	39.305	-0.027	-0.027	0.000	0.000	0.000	0.000
32	C	170	GLN	0	-0.058	-0.039	39.439	0.003	0.003	0.000	0.000	0.000	0.000
33	C	171	ARG	1	0.886	0.930	42.919	0.015	0.015	0.000	0.000	0.000	0.000
34	C	172	ASP	-1	-0.839	-0.925	44.699	-0.018	-0.018	0.000	0.000	0.000	0.000
35	C	173	GLN	0	-0.082	-0.035	45.728	0.000	0.000	0.000	0.000	0.000	0.000
36	C	174	LEU	0	0.018	0.016	46.127	0.001	0.001	0.000	0.000	0.000	0.000
37	C	175	GLU	-1	-0.793	-0.869	48.715	-0.009	-0.009	0.000	0.000	0.000	0.000
38	C	176	ARG	1	0.883	0.943	46.807	0.018	0.018	0.000	0.000	0.000	0.000
39	C	177	THR	0	-0.050	-0.032	51.326	0.001	0.001	0.000	0.000	0.000	0.000
40	C	178	LYS	1	0.898	0.938	52.653	0.009	0.009	0.000	0.000	0.000	0.000
41	C	179	SER	0	-0.021	-0.007	55.085	0.001	0.001	0.000	0.000	0.000	0.000
42	C	180	ARG	1	0.987	0.978	55.040	0.013	0.013	0.000	0.000	0.000	0.000
43	C	181	LEU	0	0.022	0.034	57.875	0.000	0.000	0.000	0.000	0.000	0.000
44	C	182	VAL	0	0.018	-0.006	59.212	0.001	0.001	0.000	0.000	0.000	0.000
45	C	183	ASN	0	-0.006	0.005	61.107	0.001	0.001	0.000	0.000	0.000	0.000
46	C	184	THR	0	0.016	-0.003	62.012	0.000	0.000	0.000	0.000	0.000	0.000
47	C	185	ASN	0	-0.036	-0.017	63.898	0.000	0.000	0.000	0.000	0.000	0.000
48	C	186	GLU	-1	-0.821	-0.913	65.681	-0.006	-0.006	0.000	0.000	0.000	0.000
49	C	187	ASN	0	-0.001	-0.016	65.957	0.000	0.000	0.000	0.000	0.000	0.000
50	C	188	LEU	0	-0.001	0.007	67.277	0.000	0.000	0.000	0.000	0.000	0.000
51	C	189	SER	0	-0.025	-0.011	70.372	0.001	0.001	0.000	0.000	0.000	0.000
52	C	190	LYS	1	0.826	0.915	69.730	0.007	0.007	0.000	0.000	0.000	0.000
53	C	191	SER	0	0.026	0.020	72.170	0.000	0.000	0.000	0.000	0.000	0.000
54	C	192	ARG	1	0.983	0.994	74.682	0.003	0.003	0.000	0.000	0.000	0.000
55	C	193	LYS	1	0.919	0.960	76.613	0.006	0.006	0.000	0.000	0.000	0.000
56	C	194	ILE	0	0.027	0.011	75.936	0.000	0.000	0.000	0.000	0.000	0.000
57	C	195	LEU	0	0.020	0.011	76.983	0.000	0.000	0.000	0.000	0.000	0.000
58	C	196	ARG	1	0.885	0.951	80.437	0.003	0.003	0.000	0.000	0.000	0.000
59	C	197	SER	0	-0.066	-0.017	82.657	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:139:MET)