FMO DATABASE

FMODB ID: 853JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-216221.678074
FMO2-HF: Nuclear repulsion	194600.534876
FMO2-HF: Total energy	-21621.143198
FMO2-MP2: Total energy	-21684.453655

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.
-16.222	-15.484	20.448	-9.338	-11.849	-0.093

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 : 0.936 / q_NPA : 0.961

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	A	13	ARG	1	0.857	0.910	2.392	32.366	36.295	1.339	-2.060	-3.209	0.000
4	A	14	ASN	0	0.060	0.026	1.859	-39.940	-43.712	19.104	-7.130	-8.202	-0.093
5	A	15	LEU	0	0.060	0.038	3.969	5.903	6.484	0.005	-0.148	-0.438	0.000
6	A	16	GLN	0	0.014	0.000	5.803	2.255	2.255	0.000	0.000	0.000	0.000
7	A	17	SER	0	0.058	0.037	6.688	2.178	2.178	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.938	-0.960	7.462	-29.855	-29.855	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.017	-0.006	9.934	2.891	2.891	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.854	-0.915	10.519	-24.306	-24.306	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.024	0.011	12.603	1.652	1.652	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.015	0.002	13.975	1.575	1.575	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.977	0.990	15.805	16.634	16.634	0.000	0.000	0.000	0.000
14	A	24	ASN	0	0.004	0.021	17.180	1.905	1.905	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.015	0.010	16.903	0.953	0.953	0.000	0.000	0.000	0.000
16	A	26	MET	0	0.020	0.003	19.717	0.849	0.849	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.018	-0.021	21.301	0.746	0.746	0.000	0.000	0.000	0.000
18	A	28	GLN	0	0.016	0.004	21.200	0.941	0.941	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.020	-0.015	23.307	0.714	0.714	0.000	0.000	0.000	0.000
20	A	30	VAL	0	0.006	0.013	25.963	0.465	0.465	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.873	-0.941	27.631	-10.151	-10.151	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.848	0.916	24.024	12.650	12.650	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.057	-0.030	30.426	0.392	0.392	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.015	0.018	31.310	0.361	0.361	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.064	0.038	33.564	0.309	0.309	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.909	0.953	34.514	9.247	9.247	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.007	0.006	36.355	0.240	0.240	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.879	-0.932	38.280	-8.107	-8.107	0.000	0.000	0.000	0.000
29	A	39	ASN	0	-0.085	-0.069	38.054	0.352	0.352	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.041	-0.022	38.364	0.164	0.164	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.808	-0.877	41.968	-7.100	-7.100	0.000	0.000	0.000	0.000
32	A	42	HIS	0	-0.041	-0.012	44.041	0.248	0.248	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.030	-0.025	43.857	0.177	0.177	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.821	0.884	45.760	6.894	6.894	0.000	0.000	0.000	0.000
35	A	45	ASN	0	0.052	0.028	47.706	0.179	0.179	0.000	0.000	0.000	0.000
36	A	46	LYS	1	0.901	0.965	49.095	6.359	6.359	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.045	-0.034	49.063	0.091	0.091	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.853	-0.914	50.808	-6.171	-6.171	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.865	-0.932	53.896	-5.797	-5.797	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.077	-0.038	53.405	0.129	0.129	0.000	0.000	0.000	0.000
41	A	51	GLH	0	-0.064	-0.069	55.288	0.108	0.108	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.091	0.062	57.160	0.119	0.119	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.044	-0.033	59.287	0.141	0.141	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.079	-0.050	59.435	0.098	0.098	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.832	-0.875	60.854	-5.140	-5.140	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.010	0.015	63.405	0.114	0.114	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.011	0.008	64.096	0.093	0.093	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.992	1.002	64.366	5.011	5.011	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.027	-0.030	66.810	0.107	0.107	0.000	0.000	0.000	0.000
50	A	60	THR	0	-0.038	-0.041	69.287	0.108	0.108	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.038	-0.025	68.800	0.070	0.070	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.077	-0.035	70.005	0.026	0.026	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.877	0.977	72.843	4.531	4.531	0.000	0.000	0.000	0.000

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