FMO DATABASE

FMODB ID: 17ZJZ

Calculation Name: 1GL2-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: D

ChEMBL ID:

UniProt ID: O70439

Base Structure: X-ray

Registration Date: 2023-09-20

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-208236.417296
FMO2-HF: Nuclear repulsion	186841.422785
FMO2-HF: Total energy	-21394.994511
FMO2-MP2: Total energy	-21457.146971

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(D:152:ASP)

Summations of interaction energy for fragment #1(D:152:ASP)

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.
15.567	19.206	3.08	-3.022	-3.697	0.016

Interaction energy analysis for fragmet #1(D:152:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.932

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	D	154	GLY	0	-0.042	-0.021	3.359	-15.216	-12.607	0.029	-1.448	-1.190	0.008
4	D	155	LEU	0	-0.016	-0.018	2.121	-8.665	-7.870	3.052	-1.529	-2.318	0.008
5	D	156	ASP	-1	-0.850	-0.914	4.241	39.393	39.628	-0.001	-0.045	-0.189	0.000
6	D	157	ALA	0	-0.044	-0.024	6.547	-4.467	-4.467	0.000	0.000	0.000	0.000
7	D	158	LEU	0	0.001	-0.001	7.393	-3.125	-3.125	0.000	0.000	0.000	0.000
8	D	159	SER	0	0.042	0.014	8.006	-2.714	-2.714	0.000	0.000	0.000	0.000
9	D	160	SER	0	-0.035	-0.017	9.720	-2.641	-2.641	0.000	0.000	0.000	0.000
10	D	161	ILE	0	-0.048	-0.027	11.886	-1.742	-1.742	0.000	0.000	0.000	0.000
11	D	162	ILE	0	0.016	0.000	12.056	-1.329	-1.329	0.000	0.000	0.000	0.000
12	D	163	SER	0	-0.034	-0.008	13.663	-1.481	-1.481	0.000	0.000	0.000	0.000
13	D	164	ARG	1	0.957	0.980	14.930	-18.461	-18.461	0.000	0.000	0.000	0.000
14	D	165	GLN	0	0.016	0.005	16.635	-0.232	-0.232	0.000	0.000	0.000	0.000
15	D	166	LYS	1	0.907	0.956	18.018	-14.159	-14.159	0.000	0.000	0.000	0.000
16	D	167	GLN	0	-0.075	-0.036	19.707	-0.293	-0.293	0.000	0.000	0.000	0.000
17	D	168	MET	0	0.020	-0.002	21.730	-0.348	-0.348	0.000	0.000	0.000	0.000
18	D	169	GLY	0	0.008	0.013	22.628	-0.466	-0.466	0.000	0.000	0.000	0.000
19	D	170	GLN	0	-0.008	-0.007	23.089	0.097	0.097	0.000	0.000	0.000	0.000
20	D	171	GLU	-1	-0.888	-0.931	25.690	11.216	11.216	0.000	0.000	0.000	0.000
21	D	172	ILE	0	-0.006	-0.009	25.959	-0.329	-0.329	0.000	0.000	0.000	0.000
22	D	173	GLY	0	-0.006	0.003	28.401	-0.296	-0.296	0.000	0.000	0.000	0.000
23	D	174	ASN	0	0.019	-0.001	29.607	-0.305	-0.305	0.000	0.000	0.000	0.000
24	D	175	GLU	-1	-0.864	-0.904	31.975	8.259	8.259	0.000	0.000	0.000	0.000
25	D	176	LEU	0	-0.034	-0.023	31.376	-0.249	-0.249	0.000	0.000	0.000	0.000
26	D	177	ASP	-1	-0.908	-0.938	34.235	8.310	8.310	0.000	0.000	0.000	0.000
27	D	178	GLU	-1	-0.940	-0.978	36.362	7.828	7.828	0.000	0.000	0.000	0.000
28	D	179	GLN	0	-0.107	-0.074	36.321	-0.308	-0.308	0.000	0.000	0.000	0.000
29	D	180	ASN	0	-0.090	-0.057	37.688	-0.343	-0.343	0.000	0.000	0.000	0.000
30	D	181	GLU	-1	-0.916	-0.949	40.527	6.919	6.919	0.000	0.000	0.000	0.000
31	D	182	ILE	0	-0.028	-0.015	41.142	-0.215	-0.215	0.000	0.000	0.000	0.000
32	D	183	ILE	0	-0.046	-0.024	41.394	-0.184	-0.184	0.000	0.000	0.000	0.000
33	D	184	ASP	-1	-0.881	-0.939	45.006	6.177	6.177	0.000	0.000	0.000	0.000
34	D	185	ASP	-1	-0.916	-0.942	46.786	6.055	6.055	0.000	0.000	0.000	0.000
35	D	186	LEU	0	-0.021	-0.020	46.431	-0.182	-0.182	0.000	0.000	0.000	0.000
36	D	187	ALA	0	-0.011	0.004	49.195	-0.150	-0.150	0.000	0.000	0.000	0.000
37	D	188	ASN	0	-0.025	-0.022	50.278	-0.259	-0.259	0.000	0.000	0.000	0.000
38	D	189	LEU	0	0.000	0.004	51.307	-0.190	-0.190	0.000	0.000	0.000	0.000
39	D	190	VAL	0	-0.035	-0.006	52.767	-0.146	-0.146	0.000	0.000	0.000	0.000
40	D	191	GLU	-1	-0.949	-0.966	55.152	5.312	5.312	0.000	0.000	0.000	0.000
41	D	192	ASN	0	-0.028	-0.028	56.824	-0.207	-0.207	0.000	0.000	0.000	0.000
42	D	193	THR	0	-0.068	-0.050	57.396	-0.125	-0.125	0.000	0.000	0.000	0.000
43	D	194	ASP	-1	-0.794	-0.862	59.270	4.974	4.974	0.000	0.000	0.000	0.000
44	D	195	GLU	-1	-0.844	-0.920	61.002	4.616	4.616	0.000	0.000	0.000	0.000
45	D	196	LYS	1	0.858	0.925	62.515	-4.879	-4.879	0.000	0.000	0.000	0.000
46	D	197	LEU	0	-0.010	-0.003	61.602	-0.105	-0.105	0.000	0.000	0.000	0.000
47	D	198	ARG	1	0.775	0.857	61.940	-5.016	-5.016	0.000	0.000	0.000	0.000
48	D	199	THR	0	-0.044	-0.032	67.217	-0.130	-0.130	0.000	0.000	0.000	0.000
49	D	200	GLU	-1	-0.829	-0.899	67.626	4.444	4.444	0.000	0.000	0.000	0.000
50	D	201	ALA	0	-0.007	-0.001	69.130	-0.077	-0.077	0.000	0.000	0.000	0.000
51	D	202	ARG	1	0.945	0.963	70.758	-4.368	-4.368	0.000	0.000	0.000	0.000
52	D	203	ARG	1	0.837	0.919	70.518	-4.470	-4.470	0.000	0.000	0.000	0.000
53	D	204	VAL	0	-0.021	0.003	72.717	-0.062	-0.062	0.000	0.000	0.000	0.000
54	D	205	THR	0	-0.120	-0.056	74.768	-0.099	-0.099	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:152:ASP)