FMO DATABASE

FMODB ID: G69Q1

Calculation Name: 1GL2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: A

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	OptH
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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-216100.403602
FMO2-HF: Nuclear repulsion	194479.627583
FMO2-HF: Total energy	-21620.776019
FMO2-MP2: Total energy	-21684.113418

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:11:ARG)

Summations of interaction energy for fragment #1(A:11:ARG)

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.
-9.962	-12.955	25.341	-9.574	-12.773	-0.105

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.902 / q_NPA : 0.933

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	A	13	ARG	1	0.943	0.975	2.174	34.727	36.946	3.047	-1.738	-3.527	-0.008
4	A	14	ASN	0	0.055	0.021	1.822	-38.633	-44.497	22.285	-7.691	-8.730	-0.096
5	A	15	LEU	0	0.076	0.044	3.828	5.695	6.347	0.009	-0.145	-0.516	-0.001
6	A	16	GLN	0	0.018	-0.001	5.701	1.304	1.304	0.000	0.000	0.000	0.000
7	A	17	SER	0	0.025	0.017	6.552	2.994	2.994	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.936	-0.964	7.527	-28.211	-28.211	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.013	-0.002	9.801	2.798	2.798	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.923	-0.960	11.159	-22.597	-22.597	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.021	0.011	12.458	1.620	1.620	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.016	0.004	13.726	1.585	1.585	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.977	0.987	15.668	16.620	16.620	0.000	0.000	0.000	0.000
14	A	24	ASN	0	0.005	0.006	17.038	1.732	1.732	0.000	0.000	0.000	0.000
15	A	25	ILE	0	-0.001	0.005	16.973	0.960	0.960	0.000	0.000	0.000	0.000
16	A	26	MET	0	-0.002	-0.010	19.478	0.831	0.831	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.007	-0.005	21.243	0.758	0.758	0.000	0.000	0.000	0.000
18	A	28	GLN	0	0.003	-0.002	21.433	0.920	0.920	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.021	-0.020	23.172	0.745	0.745	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.001	0.011	25.887	0.464	0.464	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.859	-0.936	27.454	-10.135	-10.135	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.874	0.940	24.464	12.473	12.473	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.046	-0.025	30.250	0.380	0.380	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.006	0.008	31.438	0.362	0.362	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.062	0.037	33.421	0.301	0.301	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.884	0.934	34.483	9.118	9.118	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.008	0.003	36.181	0.238	0.238	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.870	-0.924	37.977	-8.093	-8.093	0.000	0.000	0.000	0.000
29	A	39	ASN	0	-0.039	-0.036	37.360	0.358	0.358	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.056	-0.030	38.342	0.170	0.170	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.883	-0.926	41.830	-7.221	-7.221	0.000	0.000	0.000	0.000
32	A	42	HIS	0	-0.027	-0.008	43.869	0.223	0.223	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.036	-0.028	43.789	0.180	0.180	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.974	0.982	45.100	6.992	6.992	0.000	0.000	0.000	0.000
35	A	45	ASN	0	0.054	0.039	47.626	0.198	0.198	0.000	0.000	0.000	0.000
36	A	46	LYS	1	0.913	0.964	49.082	6.474	6.474	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.069	-0.051	48.815	0.089	0.089	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.904	-0.951	51.311	-6.073	-6.073	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.885	-0.936	53.815	-5.739	-5.739	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.088	-0.045	53.371	0.123	0.123	0.000	0.000	0.000	0.000
41	A	51	GLH	0	-0.065	-0.055	55.204	0.103	0.103	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.107	0.085	57.088	0.120	0.120	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.039	-0.027	59.308	0.139	0.139	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.101	-0.074	59.417	0.095	0.095	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.833	-0.894	60.550	-5.136	-5.136	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.016	0.014	63.330	0.116	0.116	0.000	0.000	0.000	0.000
47	A	57	PHE	0	-0.003	0.001	63.817	0.095	0.095	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.990	0.993	64.506	4.978	4.978	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.024	-0.023	66.747	0.106	0.106	0.000	0.000	0.000	0.000
50	A	60	THR	0	-0.050	-0.047	69.224	0.104	0.104	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.040	-0.016	68.815	0.067	0.067	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.084	-0.035	69.864	0.046	0.046	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.905	0.983	72.836	4.475	4.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)