FMO DATABASE

FMODB ID: V5721

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

Total energy (hartree)

FMO2-HF: Electronic energy	-208017.65496
FMO2-HF: Nuclear repulsion	186622.843942
FMO2-HF: Total energy	-21394.811018
FMO2-MP2: Total energy	-21456.993348

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.
14.588	18.329	3.887	-3.174	-4.454	0.019

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 : -0.911 / q_NPA : -0.970

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	D	154	GLY	0	-0.043	-0.027	3.600	-17.062	-14.016	0.048	-1.558	-1.536	0.013
4	D	155	LEU	0	-0.005	-0.014	2.063	-9.278	-8.922	3.838	-1.554	-2.640	0.006
5	D	156	ASP	-1	-0.832	-0.899	3.974	41.429	41.768	0.001	-0.062	-0.278	0.000
6	D	157	ALA	0	-0.052	-0.030	6.480	-4.710	-4.710	0.000	0.000	0.000	0.000
7	D	158	LEU	0	-0.010	-0.006	7.015	-3.222	-3.222	0.000	0.000	0.000	0.000
8	D	159	SER	0	0.044	0.011	7.770	-2.774	-2.774	0.000	0.000	0.000	0.000
9	D	160	SER	0	-0.047	-0.017	9.475	-2.738	-2.738	0.000	0.000	0.000	0.000
10	D	161	ILE	0	-0.043	-0.028	11.642	-1.914	-1.914	0.000	0.000	0.000	0.000
11	D	162	ILE	0	-0.001	-0.006	11.894	-1.393	-1.393	0.000	0.000	0.000	0.000
12	D	163	SER	0	-0.024	-0.007	13.667	-1.475	-1.475	0.000	0.000	0.000	0.000
13	D	164	ARG	1	0.961	0.975	15.289	-18.068	-18.068	0.000	0.000	0.000	0.000
14	D	165	GLN	0	0.013	0.005	16.499	-0.315	-0.315	0.000	0.000	0.000	0.000
15	D	166	LYS	1	0.914	0.967	18.206	-14.181	-14.181	0.000	0.000	0.000	0.000
16	D	167	GLN	0	0.020	0.018	19.950	-0.302	-0.302	0.000	0.000	0.000	0.000
17	D	168	MET	0	0.015	0.006	21.580	-0.365	-0.365	0.000	0.000	0.000	0.000
18	D	169	GLY	0	-0.006	0.001	22.651	-0.477	-0.477	0.000	0.000	0.000	0.000
19	D	170	GLN	0	-0.011	-0.014	23.241	0.102	0.102	0.000	0.000	0.000	0.000
20	D	171	GLU	-1	-0.933	-0.961	25.725	11.191	11.191	0.000	0.000	0.000	0.000
21	D	172	ILE	0	0.000	-0.006	25.933	-0.341	-0.341	0.000	0.000	0.000	0.000
22	D	173	GLY	0	-0.009	0.008	28.560	-0.321	-0.321	0.000	0.000	0.000	0.000
23	D	174	ASN	0	0.015	-0.003	29.895	-0.303	-0.303	0.000	0.000	0.000	0.000
24	D	175	GLU	-1	-0.859	-0.900	31.984	8.260	8.260	0.000	0.000	0.000	0.000
25	D	176	LEU	0	-0.040	-0.038	31.567	-0.253	-0.253	0.000	0.000	0.000	0.000
26	D	177	ASP	-1	-0.918	-0.947	34.476	8.327	8.327	0.000	0.000	0.000	0.000
27	D	178	GLU	-1	-0.935	-0.970	36.404	7.853	7.853	0.000	0.000	0.000	0.000
28	D	179	GLN	0	-0.105	-0.073	36.581	-0.336	-0.336	0.000	0.000	0.000	0.000
29	D	180	ASN	0	-0.079	-0.052	37.522	-0.336	-0.336	0.000	0.000	0.000	0.000
30	D	181	GLU	-1	-0.922	-0.945	40.739	6.927	6.927	0.000	0.000	0.000	0.000
31	D	182	ILE	0	-0.031	-0.018	41.036	-0.214	-0.214	0.000	0.000	0.000	0.000
32	D	183	ILE	0	-0.047	-0.029	41.481	-0.193	-0.193	0.000	0.000	0.000	0.000
33	D	184	ASP	-1	-0.900	-0.944	44.968	6.218	6.218	0.000	0.000	0.000	0.000
34	D	185	ASP	-1	-0.911	-0.948	46.686	6.068	6.068	0.000	0.000	0.000	0.000
35	D	186	LEU	0	-0.033	-0.029	46.507	-0.184	-0.184	0.000	0.000	0.000	0.000
36	D	187	ALA	0	-0.018	0.002	49.274	-0.158	-0.158	0.000	0.000	0.000	0.000
37	D	188	ASN	0	0.006	-0.002	50.391	-0.262	-0.262	0.000	0.000	0.000	0.000
38	D	189	LEU	0	0.004	0.011	51.375	-0.187	-0.187	0.000	0.000	0.000	0.000
39	D	190	VAL	0	-0.046	-0.014	52.792	-0.147	-0.147	0.000	0.000	0.000	0.000
40	D	191	GLU	-1	-0.937	-0.955	55.216	5.332	5.332	0.000	0.000	0.000	0.000
41	D	192	ASN	0	-0.018	-0.030	56.735	-0.204	-0.204	0.000	0.000	0.000	0.000
42	D	193	THR	0	-0.086	-0.053	57.515	-0.130	-0.130	0.000	0.000	0.000	0.000
43	D	194	ASP	-1	-0.834	-0.908	59.221	4.969	4.969	0.000	0.000	0.000	0.000
44	D	195	GLU	-1	-0.877	-0.946	60.940	4.655	4.655	0.000	0.000	0.000	0.000
45	D	196	LYS	1	0.925	0.961	62.909	-4.994	-4.994	0.000	0.000	0.000	0.000
46	D	197	LEU	0	-0.007	-0.002	61.598	-0.102	-0.102	0.000	0.000	0.000	0.000
47	D	198	ARG	1	0.822	0.906	61.963	-5.020	-5.020	0.000	0.000	0.000	0.000
48	D	199	THR	0	-0.032	-0.014	67.100	-0.121	-0.121	0.000	0.000	0.000	0.000
49	D	200	GLU	-1	-0.862	-0.928	67.877	4.414	4.414	0.000	0.000	0.000	0.000
50	D	201	ALA	0	-0.004	0.004	69.019	-0.075	-0.075	0.000	0.000	0.000	0.000
51	D	202	ARG	1	0.939	0.967	70.893	-4.360	-4.360	0.000	0.000	0.000	0.000
52	D	203	ARG	1	0.833	0.911	70.763	-4.466	-4.466	0.000	0.000	0.000	0.000
53	D	204	VAL	0	-0.047	-0.008	72.927	-0.062	-0.062	0.000	0.000	0.000	0.000
54	D	205	THR	0	-0.114	-0.054	74.774	-0.114	-0.114	0.000	0.000	0.000	0.000

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