FMO DATABASE

FMODB ID: MMGQZ

Calculation Name: 1A92-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A92

Chain ID: A

ChEMBL ID:

UniProt ID: P25989

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	50
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-220060.163787
FMO2-HF: Nuclear repulsion	199689.729588
FMO2-HF: Total energy	-20370.434199
FMO2-MP2: Total energy	-20431.833189

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:12:GLY )

Summations of interaction energy for fragment #1(A:12:GLY )

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.
-1.996	1.458	2.41	-2.577	-3.287	0.002

Interaction energy analysis for fragmet #1(A:12:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.104 / q_NPA : 0.050

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

Sort

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	14	GLU	-1	-0.906	-0.942	3.427	-2.840	-0.430	0.015	-1.268	-1.158	0.006
4	A	15	ASP	-1	-0.824	-0.911	2.092	-5.278	-4.770	2.391	-1.135	-1.764	-0.004
5	A	16	ILE	0	-0.036	-0.026	3.494	2.006	2.542	0.004	-0.174	-0.365	0.000
6	A	17	LEU	0	-0.024	-0.013	5.704	1.292	1.292	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.865	-0.926	7.291	-1.193	-1.193	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.036	-0.015	5.733	1.166	1.166	0.000	0.000	0.000	0.000
9	A	20	TRP	0	-0.024	-0.010	9.692	0.424	0.424	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.012	-0.020	11.597	0.259	0.259	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.008	-0.006	12.193	0.240	0.240	0.000	0.000	0.000	0.000
12	A	23	GLY	0	-0.001	0.002	13.686	0.134	0.134	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.935	0.968	15.542	0.709	0.709	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.968	1.001	17.163	0.500	0.500	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.971	0.986	18.182	0.424	0.424	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.012	-0.012	19.519	0.054	0.054	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.879	-0.937	21.430	-0.360	-0.360	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.979	-0.995	22.306	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.008	0.007	22.302	0.036	0.036	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.914	-0.958	25.137	-0.290	-0.290	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.876	0.929	26.853	0.270	0.270	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.901	-0.967	28.301	-0.206	-0.206	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.003	0.004	29.278	0.022	0.022	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.930	0.978	28.637	0.245	0.245	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.898	0.947	31.646	0.198	0.198	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.025	0.013	33.822	0.013	0.013	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.992	0.987	33.083	0.184	0.184	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.951	0.982	37.324	0.147	0.147	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.959	0.991	38.642	0.123	0.123	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.002	-0.005	38.871	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.882	0.931	41.394	0.108	0.108	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.926	0.971	43.314	0.095	0.095	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.002	-0.002	43.146	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.854	-0.926	43.944	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.898	-0.925	47.151	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	47	ASP	-1	-0.883	-0.948	49.024	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.118	-0.064	48.939	0.006	0.006	0.000	0.000	0.000	0.000
38	A	49	PRO	0	0.107	0.041	50.923	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	50	TRP	0	0.014	0.019	50.312	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.003	-0.010	46.704	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	GLY	0	-0.017	-0.008	49.000	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	53	ASN	0	0.030	0.006	50.728	0.001	0.001	0.000	0.000	0.000	0.000
43	A	54	ILE	0	-0.029	0.000	47.504	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.839	0.908	44.702	0.089	0.089	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.072	0.048	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.002	0.005	50.195	0.001	0.001	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.097	-0.050	43.925	0.000	0.000	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.047	-0.033	46.247	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.870	0.940	47.130	0.062	0.062	0.000	0.000	0.000	0.000
50	A	61	TYR	-1	-0.917	-0.944	47.343	-0.062	-0.062	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY )