FMO DATABASE

FMODB ID: 17R1Z

Calculation Name: 1GL2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: B

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-236380.827118
FMO2-HF: Nuclear repulsion	212187.69477
FMO2-HF: Total energy	-24193.132348
FMO2-MP2: Total energy	-24261.753601

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(B:169:HIS)

Summations of interaction energy for fragment #1(B:169:HIS)

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.
-23.736	-17.604	2.616	-3.419	-5.328	-0.025

Interaction energy analysis for fragmet #1(B:169:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.010

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	B	171	ARG	1	0.987	0.992	3.880	-4.530	-3.205	-0.003	-0.570	-0.752	0.002
4	B	172	GLU	-1	-0.893	-0.940	2.604	-22.356	-18.719	2.597	-2.448	-3.787	-0.027
5	B	173	SER	0	0.015	-0.008	3.005	-0.719	0.265	0.024	-0.391	-0.615	0.000
6	B	174	SER	0	0.001	-0.015	5.363	0.396	0.472	-0.001	-0.003	-0.072	0.000
7	B	175	ILE	0	-0.051	-0.022	7.375	0.137	0.137	0.000	0.000	0.000	0.000
8	B	176	ARG	1	0.922	0.941	4.152	5.586	5.696	-0.001	-0.007	-0.102	0.000
9	B	177	GLN	0	-0.041	-0.010	8.311	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	178	LEU	0	0.041	0.026	11.225	0.092	0.092	0.000	0.000	0.000	0.000
11	B	179	GLU	-1	-0.971	-0.989	11.514	-1.538	-1.538	0.000	0.000	0.000	0.000
12	B	180	ALA	0	0.005	0.000	13.699	0.073	0.073	0.000	0.000	0.000	0.000
13	B	181	ASP	-1	-0.885	-0.943	15.165	-0.297	-0.297	0.000	0.000	0.000	0.000
14	B	182	ILE	0	-0.059	-0.037	16.565	0.073	0.073	0.000	0.000	0.000	0.000
15	B	183	MET	0	-0.038	-0.016	15.624	0.041	0.041	0.000	0.000	0.000	0.000
16	B	184	ASP	-1	-0.864	-0.931	19.680	-0.368	-0.368	0.000	0.000	0.000	0.000
17	B	185	ILE	0	-0.042	-0.022	20.921	0.050	0.050	0.000	0.000	0.000	0.000
18	B	186	ASN	0	-0.045	-0.028	22.714	0.016	0.016	0.000	0.000	0.000	0.000
19	B	187	GLU	-1	-0.809	-0.893	23.417	-0.376	-0.376	0.000	0.000	0.000	0.000
20	B	188	ILE	0	-0.001	0.005	24.708	0.030	0.030	0.000	0.000	0.000	0.000
21	B	189	PHE	0	-0.048	-0.031	27.341	0.027	0.027	0.000	0.000	0.000	0.000
22	B	190	LYS	1	0.774	0.884	25.067	0.391	0.391	0.000	0.000	0.000	0.000
23	B	191	ASP	-1	-0.907	-0.948	30.138	-0.168	-0.168	0.000	0.000	0.000	0.000
24	B	192	LEU	0	0.008	0.006	31.817	0.016	0.016	0.000	0.000	0.000	0.000
25	B	193	GLY	0	-0.001	-0.007	33.189	0.011	0.011	0.000	0.000	0.000	0.000
26	B	194	MET	0	-0.053	-0.019	34.522	0.002	0.002	0.000	0.000	0.000	0.000
27	B	195	MET	0	0.023	0.008	34.590	0.016	0.016	0.000	0.000	0.000	0.000
28	B	196	ILE	0	-0.050	-0.017	36.862	0.012	0.012	0.000	0.000	0.000	0.000
29	B	197	HIS	0	-0.024	-0.010	39.025	0.005	0.005	0.000	0.000	0.000	0.000
30	B	198	GLU	-1	-0.905	-0.962	39.726	-0.144	-0.144	0.000	0.000	0.000	0.000
31	B	199	GLN	0	-0.090	-0.053	40.355	0.014	0.014	0.000	0.000	0.000	0.000
32	B	200	GLY	0	0.019	0.013	44.019	0.008	0.008	0.000	0.000	0.000	0.000
33	B	201	ASP	-1	-0.862	-0.923	45.904	-0.106	-0.106	0.000	0.000	0.000	0.000
34	B	202	VAL	0	-0.058	-0.019	46.753	0.006	0.006	0.000	0.000	0.000	0.000
35	B	203	ILE	0	-0.007	-0.007	46.020	0.007	0.007	0.000	0.000	0.000	0.000
36	B	204	ASP	-1	-0.863	-0.925	49.934	-0.083	-0.083	0.000	0.000	0.000	0.000
37	B	205	SER	0	-0.075	-0.053	51.775	0.004	0.004	0.000	0.000	0.000	0.000
38	B	206	ILE	0	-0.069	-0.026	50.936	0.005	0.005	0.000	0.000	0.000	0.000
39	B	207	GLU	-1	-0.935	-0.965	54.088	-0.059	-0.059	0.000	0.000	0.000	0.000
40	B	208	ALA	0	0.075	0.038	55.879	0.003	0.003	0.000	0.000	0.000	0.000
41	B	209	ASN	0	-0.111	-0.076	57.066	0.005	0.005	0.000	0.000	0.000	0.000
42	B	210	VAL	0	-0.012	0.001	57.922	0.004	0.004	0.000	0.000	0.000	0.000
43	B	211	GLU	-1	-0.879	-0.934	59.366	-0.056	-0.056	0.000	0.000	0.000	0.000
44	B	212	SER	0	-0.042	-0.015	61.920	0.003	0.003	0.000	0.000	0.000	0.000
45	B	213	ALA	0	-0.033	-0.030	63.296	0.002	0.002	0.000	0.000	0.000	0.000
46	B	214	GLU	-1	-0.875	-0.931	64.320	-0.038	-0.038	0.000	0.000	0.000	0.000
47	B	215	VAL	0	0.032	0.011	66.062	0.002	0.002	0.000	0.000	0.000	0.000
48	B	216	HIS	1	0.822	0.906	66.176	0.047	0.047	0.000	0.000	0.000	0.000
49	B	217	VAL	0	0.034	0.023	68.547	0.002	0.002	0.000	0.000	0.000	0.000
50	B	218	GLN	0	-0.045	-0.015	67.964	0.002	0.002	0.000	0.000	0.000	0.000
51	B	219	GLN	0	0.045	0.018	71.048	0.001	0.001	0.000	0.000	0.000	0.000
52	B	220	ALA	0	-0.019	-0.008	73.614	0.001	0.001	0.000	0.000	0.000	0.000
53	B	221	ASN	0	-0.011	-0.020	73.649	0.003	0.003	0.000	0.000	0.000	0.000
54	B	222	GLN	0	-0.010	0.001	74.717	0.000	0.000	0.000	0.000	0.000	0.000
55	B	223	GLN	0	0.015	0.012	78.231	0.002	0.002	0.000	0.000	0.000	0.000
56	B	224	LEU	0	-0.001	0.002	77.765	0.001	0.001	0.000	0.000	0.000	0.000
57	B	225	SER	0	-0.018	-0.004	80.697	0.001	0.001	0.000	0.000	0.000	0.000
58	B	226	ARG	1	0.839	0.930	82.530	0.029	0.029	0.000	0.000	0.000	0.000
59	B	227	ALA	0	-0.086	-0.042	83.997	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:169:HIS)