FMO DATABASE

FMODB ID: 6YY2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-248378.683848
FMO2-HF: Nuclear repulsion	224226.218278
FMO2-HF: Total energy	-24152.465569
FMO2-MP2: Total energy	-24223.059302

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.
-9.42	-2.839	4.08	-4.102	-6.557	-0.025

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 : 0.006 / q_NPA : 0.004

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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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	0.979	0.974	3.859	-1.126	0.791	-0.016	-1.018	-0.883	0.003
4	C	142	ALA	0	0.046	0.036	6.642	0.106	0.106	0.000	0.000	0.000	0.000
5	C	143	THR	0	0.041	0.001	2.543	-2.290	-0.279	1.150	-1.380	-1.780	-0.011
6	C	144	GLN	0	0.075	0.041	2.560	-4.493	-1.945	2.948	-1.702	-3.794	-0.017
7	C	145	SER	0	0.002	-0.005	5.264	-0.085	-0.054	-0.001	-0.002	-0.028	0.000
8	C	146	ILE	0	0.005	0.025	8.008	-0.041	-0.041	0.000	0.000	0.000	0.000
9	C	147	GLU	-1	-0.825	-0.893	5.108	-1.371	-1.297	-0.001	0.000	-0.072	0.000
10	C	148	ARG	1	0.908	0.952	7.833	-0.478	-0.478	0.000	0.000	0.000	0.000
11	C	149	SER	0	-0.006	-0.013	10.823	0.000	0.000	0.000	0.000	0.000	0.000
12	C	150	HIS	0	0.005	0.011	11.700	-0.024	-0.024	0.000	0.000	0.000	0.000
13	C	151	ARG	1	0.852	0.917	8.144	0.455	0.455	0.000	0.000	0.000	0.000
14	C	152	ILE	0	0.059	0.023	13.931	0.014	0.014	0.000	0.000	0.000	0.000
15	C	153	ALA	0	-0.011	0.012	16.416	0.010	0.010	0.000	0.000	0.000	0.000
16	C	154	THR	0	0.002	-0.015	16.218	0.000	0.000	0.000	0.000	0.000	0.000
17	C	155	GLU	-1	-0.974	-0.981	18.305	-0.054	-0.054	0.000	0.000	0.000	0.000
18	C	156	THR	0	-0.031	-0.032	20.167	0.014	0.014	0.000	0.000	0.000	0.000
19	C	157	ASP	-1	-0.910	-0.955	21.596	-0.058	-0.058	0.000	0.000	0.000	0.000
20	C	158	GLN	0	-0.066	-0.023	20.482	0.007	0.007	0.000	0.000	0.000	0.000
21	C	159	ILE	0	0.076	0.051	23.700	0.006	0.006	0.000	0.000	0.000	0.000
22	C	160	GLY	0	0.004	0.006	26.148	0.006	0.006	0.000	0.000	0.000	0.000
23	C	161	THR	0	-0.107	-0.079	27.408	0.001	0.001	0.000	0.000	0.000	0.000
24	C	162	GLU	-1	-0.934	-0.962	28.780	-0.040	-0.040	0.000	0.000	0.000	0.000
25	C	163	ILE	0	0.019	0.003	29.804	0.004	0.004	0.000	0.000	0.000	0.000
26	C	164	ILE	0	-0.053	-0.032	30.950	0.003	0.003	0.000	0.000	0.000	0.000
27	C	165	GLH	0	-0.091	-0.072	33.485	0.002	0.002	0.000	0.000	0.000	0.000
28	C	166	GLU	-1	-0.819	-0.895	35.068	-0.017	-0.017	0.000	0.000	0.000	0.000
29	C	167	LEU	0	-0.020	-0.015	35.626	0.003	0.003	0.000	0.000	0.000	0.000
30	C	168	GLY	0	-0.008	0.005	38.356	0.002	0.002	0.000	0.000	0.000	0.000
31	C	169	GLU	-1	-0.866	-0.900	39.101	-0.027	-0.027	0.000	0.000	0.000	0.000
32	C	170	GLN	0	-0.057	-0.047	38.937	0.003	0.003	0.000	0.000	0.000	0.000
33	C	171	ARG	1	0.851	0.904	42.475	0.017	0.017	0.000	0.000	0.000	0.000
34	C	172	ASP	-1	-0.789	-0.899	44.399	-0.018	-0.018	0.000	0.000	0.000	0.000
35	C	173	GLN	0	-0.071	-0.015	45.575	0.000	0.000	0.000	0.000	0.000	0.000
36	C	174	LEU	0	0.021	0.026	46.190	0.001	0.001	0.000	0.000	0.000	0.000
37	C	175	GLU	-1	-0.797	-0.863	48.331	-0.010	-0.010	0.000	0.000	0.000	0.000
38	C	176	ARG	1	0.865	0.911	45.806	0.019	0.019	0.000	0.000	0.000	0.000
39	C	177	THR	0	-0.029	-0.012	51.125	0.000	0.000	0.000	0.000	0.000	0.000
40	C	178	LYS	1	0.884	0.922	52.048	0.010	0.010	0.000	0.000	0.000	0.000
41	C	179	SER	0	-0.016	-0.008	54.745	0.001	0.001	0.000	0.000	0.000	0.000
42	C	180	ARG	1	0.954	0.966	54.451	0.013	0.013	0.000	0.000	0.000	0.000
43	C	181	LEU	0	0.024	0.036	57.630	0.000	0.000	0.000	0.000	0.000	0.000
44	C	182	VAL	0	0.018	-0.001	59.016	0.001	0.001	0.000	0.000	0.000	0.000
45	C	183	ASN	0	-0.004	0.001	60.870	0.000	0.000	0.000	0.000	0.000	0.000
46	C	184	THR	0	0.016	-0.003	61.649	0.000	0.000	0.000	0.000	0.000	0.000
47	C	185	ASN	0	-0.026	-0.008	63.724	0.000	0.000	0.000	0.000	0.000	0.000
48	C	186	GLU	-1	-0.789	-0.878	65.555	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	187	ASN	0	0.023	-0.002	65.716	0.000	0.000	0.000	0.000	0.000	0.000
50	C	188	LEU	0	0.021	0.030	66.662	0.000	0.000	0.000	0.000	0.000	0.000
51	C	189	SER	0	-0.032	-0.015	69.563	0.000	0.000	0.000	0.000	0.000	0.000
52	C	190	LYS	1	0.790	0.878	69.268	0.008	0.008	0.000	0.000	0.000	0.000
53	C	191	SER	0	0.009	-0.008	71.631	0.000	0.000	0.000	0.000	0.000	0.000
54	C	192	ARG	1	0.967	0.984	74.049	0.004	0.004	0.000	0.000	0.000	0.000
55	C	193	LYS	1	0.904	0.953	75.962	0.006	0.006	0.000	0.000	0.000	0.000
56	C	194	ILE	0	0.031	0.014	75.278	0.000	0.000	0.000	0.000	0.000	0.000
57	C	195	LEU	0	0.025	0.018	76.432	0.000	0.000	0.000	0.000	0.000	0.000
58	C	196	ARG	1	0.904	0.956	80.000	0.003	0.003	0.000	0.000	0.000	0.000
59	C	197	SER	0	-0.080	-0.027	81.944	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)