FMO DATABASE

FMODB ID: N354Q

Calculation Name: 1LTT-C-Xray307

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

ligand 3-letter code: BGC

PDB ID: 1LTT

Chain ID: C

ChEMBL ID:

UniProt ID: P06717

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	41
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-157077.919482
FMO2-HF: Nuclear repulsion	139631.961251
FMO2-HF: Total energy	-17445.958231
FMO2-MP2: Total energy	-17496.651136

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(C:196:GLY )

Summations of interaction energy for fragment #1(C:196: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.
2.093	4.554	-0.01	-1.24	-1.21	0

Interaction energy analysis for fragmet #1(C:196:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.012

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].
3	C	198	THR	0	0.026	0.021	3.794	-1.014	1.121	-0.011	-1.157	-0.967
4	C	199	CYS	0	-0.006	0.001	4.465	1.140	1.282	0.000	-0.017	-0.125
5	C	200	ASN	0	0.017	0.009	3.596	1.003	1.187	0.001	-0.066	-0.118
6	C	201	GLU	-1	-0.935	-0.962	7.063	-0.720	-0.720	0.000	0.000	0.000
7	C	202	GLU	-1	-0.880	-0.954	8.835	-0.418	-0.418	0.000	0.000	0.000
8	C	203	THR	0	-0.031	-0.002	9.943	0.390	0.390	0.000	0.000	0.000
9	C	204	GLN	0	-0.011	0.004	11.408	0.224	0.224	0.000	0.000	0.000
10	C	205	ASN	0	-0.018	-0.013	13.044	0.268	0.268	0.000	0.000	0.000
11	C	206	LEU	0	0.023	0.000	14.273	0.155	0.155	0.000	0.000	0.000
12	C	207	SER	0	-0.039	-0.020	15.302	0.137	0.137	0.000	0.000	0.000
13	C	208	THR	0	-0.076	-0.044	17.101	0.101	0.101	0.000	0.000	0.000
14	C	209	ILE	0	0.029	0.018	18.430	0.075	0.075	0.000	0.000	0.000
15	C	210	TYR	0	0.059	0.038	20.558	0.056	0.056	0.000	0.000	0.000
16	C	211	LEU	0	-0.034	-0.003	21.861	0.047	0.047	0.000	0.000	0.000
17	C	212	ARG	1	0.912	0.940	22.010	0.437	0.437	0.000	0.000	0.000
18	C	213	GLU	-1	-0.908	-0.946	24.999	-0.275	-0.275	0.000	0.000	0.000
19	C	214	TYR	0	-0.008	-0.003	26.435	0.031	0.031	0.000	0.000	0.000
20	C	215	GLN	0	-0.009	-0.032	26.451	0.013	0.013	0.000	0.000	0.000
21	C	216	SER	0	-0.004	0.008	29.467	0.025	0.025	0.000	0.000	0.000
22	C	217	LYS	1	0.903	0.949	31.239	0.213	0.213	0.000	0.000	0.000
23	C	218	VAL	0	0.048	0.027	32.173	0.013	0.013	0.000	0.000	0.000
24	C	219	LYS	1	0.958	0.981	31.032	0.222	0.222	0.000	0.000	0.000
25	C	220	ARG	1	0.937	0.971	34.832	0.170	0.170	0.000	0.000	0.000
26	C	221	GLN	0	-0.032	0.003	37.273	0.013	0.013	0.000	0.000	0.000
27	C	222	ILE	0	0.050	0.012	35.994	0.005	0.005	0.000	0.000	0.000
28	C	223	PHE	0	-0.046	-0.042	35.753	0.001	0.001	0.000	0.000	0.000
29	C	224	SER	0	-0.014	-0.019	40.299	0.006	0.006	0.000	0.000	0.000
30	C	225	ASP	-1	-0.913	-0.940	42.751	-0.110	-0.110	0.000	0.000	0.000
31	C	226	TYR	0	-0.088	-0.034	41.469	0.006	0.006	0.000	0.000	0.000
32	C	227	GLN	0	-0.086	-0.021	44.688	-0.001	-0.001	0.000	0.000	0.000
33	C	228	SER	0	-0.003	-0.006	46.366	0.004	0.004	0.000	0.000	0.000
34	C	229	GLU	-1	-0.933	-0.969	49.044	-0.090	-0.090	0.000	0.000	0.000
35	C	230	VAL	0	-0.029	-0.021	51.441	0.003	0.003	0.000	0.000	0.000
36	C	231	ASP	-1	-0.879	-0.933	53.839	-0.058	-0.058	0.000	0.000	0.000
37	C	232	ILE	0	-0.034	-0.042	52.320	0.001	0.001	0.000	0.000	0.000
38	C	233	TYR	0	0.017	0.005	56.625	0.001	0.001	0.000	0.000	0.000
39	C	234	ASN	0	-0.008	-0.006	60.166	0.000	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.851	0.940	51.707	0.071	0.071	0.000	0.000	0.000
41	C	236	ILE	-1	-0.955	-0.959	55.606	-0.052	-0.052	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:196:GLY )