FMO DATABASE

FMODB ID: V5M31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-236332.435625
FMO2-HF: Nuclear repulsion	212139.439961
FMO2-HF: Total energy	-24192.995664
FMO2-MP2: Total energy	-24261.660235

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.
-21.076	-14.622	2.521	-3.567	-5.409	-0.023

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 : 0.008

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	B	171	ARG	1	0.985	0.995	3.813	-4.841	-3.244	-0.006	-0.702	-0.889	0.002
4	B	172	GLU	-1	-0.890	-0.936	2.474	-18.930	-15.665	2.493	-2.213	-3.546	-0.026
5	B	173	SER	0	0.009	-0.019	2.949	-1.028	0.360	0.036	-0.638	-0.786	0.001
6	B	174	SER	0	-0.009	-0.013	5.080	0.264	0.356	-0.001	-0.006	-0.085	0.000
7	B	175	ILE	0	-0.049	-0.029	7.288	0.084	0.084	0.000	0.000	0.000	0.000
8	B	176	ARG	1	0.908	0.930	4.275	4.994	5.106	-0.001	-0.008	-0.103	0.000
9	B	177	GLN	0	-0.029	-0.014	8.350	0.000	0.000	0.000	0.000	0.000	0.000
10	B	178	LEU	0	0.032	0.026	10.950	0.109	0.109	0.000	0.000	0.000	0.000
11	B	179	GLU	-1	-0.962	-0.980	12.436	-1.161	-1.161	0.000	0.000	0.000	0.000
12	B	180	ALA	0	-0.005	-0.008	13.484	0.054	0.054	0.000	0.000	0.000	0.000
13	B	181	ASP	-1	-0.866	-0.928	15.243	-0.186	-0.186	0.000	0.000	0.000	0.000
14	B	182	ILE	0	-0.068	-0.040	16.426	0.061	0.061	0.000	0.000	0.000	0.000
15	B	183	MET	0	-0.056	-0.028	15.940	0.030	0.030	0.000	0.000	0.000	0.000
16	B	184	ASP	-1	-0.861	-0.929	19.491	-0.294	-0.294	0.000	0.000	0.000	0.000
17	B	185	ILE	0	-0.043	-0.023	20.825	0.040	0.040	0.000	0.000	0.000	0.000
18	B	186	ASN	0	-0.056	-0.031	22.714	0.008	0.008	0.000	0.000	0.000	0.000
19	B	187	GLU	-1	-0.801	-0.896	23.649	-0.302	-0.302	0.000	0.000	0.000	0.000
20	B	188	ILE	0	0.004	0.022	24.791	0.024	0.024	0.000	0.000	0.000	0.000
21	B	189	PHE	0	-0.057	-0.026	27.109	0.021	0.021	0.000	0.000	0.000	0.000
22	B	190	LYS	1	0.812	0.898	25.708	0.327	0.327	0.000	0.000	0.000	0.000
23	B	191	ASP	-1	-0.901	-0.940	29.970	-0.133	-0.133	0.000	0.000	0.000	0.000
24	B	192	LEU	0	-0.015	-0.015	31.627	0.013	0.013	0.000	0.000	0.000	0.000
25	B	193	GLY	0	-0.017	-0.025	33.056	0.009	0.009	0.000	0.000	0.000	0.000
26	B	194	MET	0	-0.045	-0.018	34.400	0.000	0.000	0.000	0.000	0.000	0.000
27	B	195	MET	0	-0.005	-0.007	34.638	0.012	0.012	0.000	0.000	0.000	0.000
28	B	196	ILE	0	-0.045	-0.017	36.737	0.009	0.009	0.000	0.000	0.000	0.000
29	B	197	HIS	0	-0.022	-0.012	39.078	0.006	0.006	0.000	0.000	0.000	0.000
30	B	198	GLU	-1	-0.900	-0.951	40.191	-0.120	-0.120	0.000	0.000	0.000	0.000
31	B	199	GLN	0	-0.078	-0.038	40.255	0.011	0.011	0.000	0.000	0.000	0.000
32	B	200	GLY	0	0.021	0.009	43.909	0.007	0.007	0.000	0.000	0.000	0.000
33	B	201	ASP	-1	-0.847	-0.913	45.772	-0.087	-0.087	0.000	0.000	0.000	0.000
34	B	202	VAL	0	-0.065	-0.040	46.672	0.005	0.005	0.000	0.000	0.000	0.000
35	B	203	ILE	0	-0.015	-0.019	45.908	0.006	0.006	0.000	0.000	0.000	0.000
36	B	204	ASP	-1	-0.844	-0.904	49.844	-0.066	-0.066	0.000	0.000	0.000	0.000
37	B	205	SER	0	-0.077	-0.045	51.899	0.003	0.003	0.000	0.000	0.000	0.000
38	B	206	ILE	0	-0.076	-0.032	50.674	0.004	0.004	0.000	0.000	0.000	0.000
39	B	207	GLU	-1	-0.927	-0.959	53.928	-0.044	-0.044	0.000	0.000	0.000	0.000
40	B	208	ALA	0	0.060	0.033	55.700	0.003	0.003	0.000	0.000	0.000	0.000
41	B	209	ASN	0	-0.115	-0.082	56.708	0.003	0.003	0.000	0.000	0.000	0.000
42	B	210	VAL	0	-0.011	-0.003	57.867	0.003	0.003	0.000	0.000	0.000	0.000
43	B	211	GLU	-1	-0.863	-0.922	59.222	-0.042	-0.042	0.000	0.000	0.000	0.000
44	B	212	SER	0	-0.053	-0.026	61.792	0.002	0.002	0.000	0.000	0.000	0.000
45	B	213	ALA	0	-0.050	-0.040	63.196	0.002	0.002	0.000	0.000	0.000	0.000
46	B	214	GLU	-1	-0.914	-0.954	63.771	-0.027	-0.027	0.000	0.000	0.000	0.000
47	B	215	VAL	0	0.025	0.011	66.001	0.002	0.002	0.000	0.000	0.000	0.000
48	B	216	HIS	1	0.839	0.922	66.182	0.036	0.036	0.000	0.000	0.000	0.000
49	B	217	VAL	0	0.035	0.029	68.614	0.001	0.001	0.000	0.000	0.000	0.000
50	B	218	GLN	0	-0.006	0.001	67.982	0.001	0.001	0.000	0.000	0.000	0.000
51	B	219	GLN	0	0.022	0.004	71.000	0.001	0.001	0.000	0.000	0.000	0.000
52	B	220	ALA	0	-0.023	-0.016	73.529	0.001	0.001	0.000	0.000	0.000	0.000
53	B	221	ASN	0	0.022	-0.001	73.594	0.002	0.002	0.000	0.000	0.000	0.000
54	B	222	GLN	0	-0.019	0.005	74.802	0.001	0.001	0.000	0.000	0.000	0.000
55	B	223	GLN	0	0.007	0.008	78.252	0.001	0.001	0.000	0.000	0.000	0.000
56	B	224	LEU	0	0.005	0.004	77.758	0.001	0.001	0.000	0.000	0.000	0.000
57	B	225	SER	0	-0.006	-0.005	80.638	0.001	0.001	0.000	0.000	0.000	0.000
58	B	226	ARG	1	0.827	0.923	82.415	0.022	0.022	0.000	0.000	0.000	0.000
59	B	227	ALA	0	-0.081	-0.028	84.113	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)