FMO DATABASE

FMODB ID: YZ352

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

Total energy (hartree)

FMO2-HF: Electronic energy	-236608.243356
FMO2-HF: Nuclear repulsion	212415.570322
FMO2-HF: Total energy	-24192.673034
FMO2-MP2: Total energy	-24261.369945

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.
-19.257	-13.068	2.741	-3.696	-5.235	-0.02

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 : 0.049 / q_NPA : 0.009

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	0.978	0.988	3.813	-4.975	-3.403	-0.007	-0.688	-0.877	0.002
4	B	172	GLU	-1	-0.868	-0.929	2.236	-16.959	-13.795	2.707	-2.433	-3.438	-0.023
5	B	173	SER	0	-0.005	-0.023	2.890	-0.781	0.470	0.043	-0.561	-0.734	0.001
6	B	174	SER	0	0.000	-0.003	5.042	0.237	0.327	-0.001	-0.006	-0.083	0.000
7	B	175	ILE	0	-0.050	-0.027	7.249	0.077	0.077	0.000	0.000	0.000	0.000
8	B	176	ARG	1	0.891	0.926	4.351	4.636	4.748	-0.001	-0.008	-0.103	0.000
9	B	177	GLN	0	-0.020	-0.012	8.357	-0.060	-0.060	0.000	0.000	0.000	0.000
10	B	178	LEU	0	0.027	0.024	10.916	0.103	0.103	0.000	0.000	0.000	0.000
11	B	179	GLU	-1	-0.954	-0.978	12.428	-1.018	-1.018	0.000	0.000	0.000	0.000
12	B	180	ALA	0	-0.007	-0.010	13.461	0.042	0.042	0.000	0.000	0.000	0.000
13	B	181	ASP	-1	-0.849	-0.918	15.211	-0.147	-0.147	0.000	0.000	0.000	0.000
14	B	182	ILE	0	-0.076	-0.043	16.397	0.056	0.056	0.000	0.000	0.000	0.000
15	B	183	MET	0	-0.069	-0.032	15.722	0.020	0.020	0.000	0.000	0.000	0.000
16	B	184	ASP	-1	-0.853	-0.921	19.463	-0.279	-0.279	0.000	0.000	0.000	0.000
17	B	185	ILE	0	-0.038	-0.023	21.160	0.036	0.036	0.000	0.000	0.000	0.000
18	B	186	ASN	0	-0.062	-0.035	22.693	0.007	0.007	0.000	0.000	0.000	0.000
19	B	187	GLU	-1	-0.883	-0.958	23.766	-0.267	-0.267	0.000	0.000	0.000	0.000
20	B	188	ILE	0	-0.009	0.018	24.774	0.021	0.021	0.000	0.000	0.000	0.000
21	B	189	PHE	0	-0.064	-0.030	26.949	0.019	0.019	0.000	0.000	0.000	0.000
22	B	190	LYS	1	0.900	0.955	26.263	0.284	0.284	0.000	0.000	0.000	0.000
23	B	191	ASP	-1	-0.879	-0.926	29.941	-0.118	-0.118	0.000	0.000	0.000	0.000
24	B	192	LEU	0	-0.023	-0.016	31.600	0.012	0.012	0.000	0.000	0.000	0.000
25	B	193	GLY	0	-0.022	-0.029	33.034	0.008	0.008	0.000	0.000	0.000	0.000
26	B	194	MET	0	-0.038	-0.016	34.380	0.000	0.000	0.000	0.000	0.000	0.000
27	B	195	MET	0	-0.013	-0.013	34.342	0.010	0.010	0.000	0.000	0.000	0.000
28	B	196	ILE	0	-0.037	-0.010	36.755	0.008	0.008	0.000	0.000	0.000	0.000
29	B	197	HIS	0	-0.030	-0.020	39.057	0.007	0.007	0.000	0.000	0.000	0.000
30	B	198	GLU	-1	-0.899	-0.948	40.055	-0.107	-0.107	0.000	0.000	0.000	0.000
31	B	199	GLN	0	-0.078	-0.037	40.625	0.009	0.009	0.000	0.000	0.000	0.000
32	B	200	GLY	0	0.017	0.007	43.890	0.007	0.007	0.000	0.000	0.000	0.000
33	B	201	ASP	-1	-0.835	-0.906	45.749	-0.077	-0.077	0.000	0.000	0.000	0.000
34	B	202	VAL	0	-0.081	-0.049	46.763	0.005	0.005	0.000	0.000	0.000	0.000
35	B	203	ILE	0	-0.020	-0.024	45.965	0.005	0.005	0.000	0.000	0.000	0.000
36	B	204	ASP	-1	-0.832	-0.899	49.819	-0.057	-0.057	0.000	0.000	0.000	0.000
37	B	205	SER	0	-0.086	-0.048	51.876	0.003	0.003	0.000	0.000	0.000	0.000
38	B	206	ILE	0	-0.103	-0.049	50.722	0.004	0.004	0.000	0.000	0.000	0.000
39	B	207	GLU	-1	-0.935	-0.962	53.909	-0.037	-0.037	0.000	0.000	0.000	0.000
40	B	208	ALA	0	0.051	0.031	55.675	0.002	0.002	0.000	0.000	0.000	0.000
41	B	209	ASN	0	-0.069	-0.049	56.665	0.001	0.001	0.000	0.000	0.000	0.000
42	B	210	VAL	0	-0.021	-0.009	57.900	0.003	0.003	0.000	0.000	0.000	0.000
43	B	211	GLU	-1	-0.855	-0.922	58.504	-0.035	-0.035	0.000	0.000	0.000	0.000
44	B	212	SER	0	-0.060	-0.028	61.769	0.002	0.002	0.000	0.000	0.000	0.000
45	B	213	ALA	0	-0.046	-0.037	63.169	0.001	0.001	0.000	0.000	0.000	0.000
46	B	214	GLU	-1	-0.932	-0.964	64.082	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	215	VAL	0	0.039	0.019	65.894	0.001	0.001	0.000	0.000	0.000	0.000
48	B	216	HIS	1	0.862	0.939	66.693	0.030	0.030	0.000	0.000	0.000	0.000
49	B	217	VAL	0	0.028	0.031	68.417	0.001	0.001	0.000	0.000	0.000	0.000
50	B	218	GLN	0	0.024	0.010	68.414	0.000	0.000	0.000	0.000	0.000	0.000
51	B	219	GLN	0	-0.003	-0.019	71.458	0.001	0.001	0.000	0.000	0.000	0.000
52	B	220	ALA	0	-0.017	-0.011	73.502	0.001	0.001	0.000	0.000	0.000	0.000
53	B	221	ASN	0	0.045	0.006	74.050	0.001	0.001	0.000	0.000	0.000	0.000
54	B	222	GLN	0	-0.050	-0.008	74.891	0.000	0.000	0.000	0.000	0.000	0.000
55	B	223	GLN	0	-0.023	-0.005	78.156	0.001	0.001	0.000	0.000	0.000	0.000
56	B	224	LEU	0	-0.010	-0.008	77.767	0.001	0.001	0.000	0.000	0.000	0.000
57	B	225	SER	0	-0.036	-0.013	80.613	0.001	0.001	0.000	0.000	0.000	0.000
58	B	226	ARG	1	0.881	0.948	82.388	0.018	0.018	0.000	0.000	0.000	0.000
59	B	227	ALA	0	-0.060	-0.020	84.116	0.000	0.000	0.000	0.000	0.000	0.000

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