FMO DATABASE

FMODB ID: N953Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-216535.022024
FMO2-HF: Nuclear repulsion	194913.737257
FMO2-HF: Total energy	-21621.284767
FMO2-MP2: Total energy	-21684.57138

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.
-27.957	-25.475	17.105	-9.126	-10.463	-0.097

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 : 0.969 / q_NPA : 0.979

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	0.826	0.871	2.728	33.656	36.935	0.430	-1.515	-2.195	0.000
4	A	14	ASN	0	0.001	0.012	1.805	-47.204	-48.508	16.673	-7.482	-7.888	-0.097
5	A	15	LEU	0	0.050	0.028	4.081	6.772	7.279	0.002	-0.129	-0.380	0.000
6	A	16	GLN	0	0.002	0.000	6.046	2.499	2.499	0.000	0.000	0.000	0.000
7	A	17	SER	0	0.087	0.052	6.786	2.332	2.332	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.881	-0.930	6.406	-37.774	-37.774	0.000	0.000	0.000	0.000
9	A	19	VAL	0	-0.021	-0.008	10.015	3.111	3.111	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.829	-0.896	10.407	-25.220	-25.220	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.014	0.008	12.464	1.747	1.747	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.013	-0.001	13.954	1.683	1.683	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.986	0.995	15.648	17.240	17.240	0.000	0.000	0.000	0.000
14	A	24	ASN	0	0.002	0.031	17.027	2.032	2.032	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.017	0.006	16.404	1.011	1.011	0.000	0.000	0.000	0.000
16	A	26	MET	0	0.012	0.000	19.632	0.895	0.895	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.022	-0.025	21.074	0.773	0.773	0.000	0.000	0.000	0.000
18	A	28	GLN	0	0.005	-0.008	20.425	0.973	0.973	0.000	0.000	0.000	0.000
19	A	29	ASN	0	-0.020	-0.018	22.947	0.730	0.730	0.000	0.000	0.000	0.000
20	A	30	VAL	0	0.003	0.021	25.843	0.459	0.459	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.866	-0.937	27.555	-10.297	-10.297	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.842	0.908	23.325	13.003	13.003	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.049	-0.025	30.098	0.402	0.402	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.009	0.011	31.390	0.384	0.384	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.068	0.044	33.398	0.315	0.315	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.907	0.953	33.930	9.404	9.404	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.003	0.003	35.862	0.242	0.242	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.869	-0.935	37.791	-8.200	-8.200	0.000	0.000	0.000	0.000
29	A	39	ASN	0	-0.070	-0.055	37.872	0.375	0.375	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.038	-0.015	37.981	0.166	0.166	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.789	-0.880	41.585	-7.126	-7.126	0.000	0.000	0.000	0.000
32	A	42	HIS	0	-0.056	-0.017	43.570	0.266	0.266	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.021	-0.017	43.181	0.179	0.179	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.767	0.863	45.560	6.938	6.938	0.000	0.000	0.000	0.000
35	A	45	ASN	0	0.073	0.045	47.427	0.206	0.206	0.000	0.000	0.000	0.000
36	A	46	LYS	1	0.891	0.955	48.495	6.417	6.417	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.070	-0.049	48.626	0.098	0.098	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.823	-0.903	50.638	-6.230	-6.230	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.867	-0.935	53.718	-5.835	-5.835	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.054	-0.012	53.049	0.138	0.138	0.000	0.000	0.000	0.000
41	A	51	GLH	0	-0.057	-0.055	55.115	0.118	0.118	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.104	0.062	57.000	0.122	0.122	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.057	-0.044	58.600	0.143	0.143	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.087	-0.058	59.038	0.102	0.102	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.836	-0.887	60.778	-5.159	-5.159	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.022	0.026	63.225	0.118	0.118	0.000	0.000	0.000	0.000
47	A	57	PHE	0	0.020	0.015	63.627	0.096	0.096	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.982	1.003	64.154	5.056	5.056	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.015	-0.026	66.631	0.112	0.112	0.000	0.000	0.000	0.000
50	A	60	THR	0	-0.044	-0.023	68.714	0.116	0.116	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.003	-0.013	68.250	0.079	0.079	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.076	-0.043	69.241	0.008	0.008	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.820	0.931	72.562	4.572	4.572	0.000	0.000	0.000	0.000

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