FMO DATABASE

FMODB ID: 2241R

Calculation Name: 1LTT-C-Xray372

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: 2023-03-13

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	41
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-157381.529973
FMO2-HF: Nuclear repulsion	139934.298943
FMO2-HF: Total energy	-17447.23103
FMO2-MP2: Total energy	-17497.931591

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.
2.871	4.771	-0.005	-0.92	-0.973	0.002

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 : 0.040 / q_NPA : 0.013

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	C	198	THR	0	0.023	0.000	3.839	-0.253	1.476	-0.004	-0.890	-0.834	0.002
4	C	199	CYS	0	-0.024	-0.005	4.693	1.392	1.563	-0.001	-0.030	-0.139	0.000
5	C	200	ASN	0	-0.046	-0.026	4.950	1.075	1.075	0.000	0.000	0.000	0.000
6	C	201	GLU	-1	-0.863	-0.916	7.413	-0.991	-0.991	0.000	0.000	0.000	0.000
7	C	202	GLU	-1	-0.811	-0.909	9.243	-0.459	-0.459	0.000	0.000	0.000	0.000
8	C	203	THR	0	-0.038	-0.018	9.770	0.365	0.365	0.000	0.000	0.000	0.000
9	C	204	GLN	0	-0.014	0.005	11.836	0.216	0.216	0.000	0.000	0.000	0.000
10	C	205	ASN	0	-0.033	-0.009	13.288	0.252	0.252	0.000	0.000	0.000	0.000
11	C	206	LEU	0	0.022	0.011	14.214	0.144	0.144	0.000	0.000	0.000	0.000
12	C	207	SER	0	-0.017	-0.022	15.747	0.122	0.122	0.000	0.000	0.000	0.000
13	C	208	THR	0	-0.081	-0.062	17.091	0.094	0.094	0.000	0.000	0.000	0.000
14	C	209	ILE	0	0.002	0.004	18.438	0.075	0.075	0.000	0.000	0.000	0.000
15	C	210	TYR	0	0.024	0.018	20.975	0.055	0.055	0.000	0.000	0.000	0.000
16	C	211	LEU	0	-0.016	0.001	22.160	0.045	0.045	0.000	0.000	0.000	0.000
17	C	212	ARG	1	0.867	0.918	22.225	0.400	0.400	0.000	0.000	0.000	0.000
18	C	213	GLU	-1	-0.769	-0.881	25.230	-0.204	-0.204	0.000	0.000	0.000	0.000
19	C	214	TYR	0	0.011	0.013	26.764	0.029	0.029	0.000	0.000	0.000	0.000
20	C	215	GLN	0	0.038	0.010	26.459	0.007	0.007	0.000	0.000	0.000	0.000
21	C	216	SER	0	-0.027	-0.005	29.432	0.024	0.024	0.000	0.000	0.000	0.000
22	C	217	LYS	1	0.768	0.864	30.319	0.236	0.236	0.000	0.000	0.000	0.000
23	C	218	VAL	0	0.045	0.019	32.403	0.012	0.012	0.000	0.000	0.000	0.000
24	C	219	LYS	1	0.946	0.982	31.072	0.212	0.212	0.000	0.000	0.000	0.000
25	C	220	ARG	1	0.949	0.978	34.783	0.166	0.166	0.000	0.000	0.000	0.000
26	C	221	GLN	0	-0.070	-0.009	37.559	0.010	0.010	0.000	0.000	0.000	0.000
27	C	222	ILE	0	0.067	0.019	36.098	0.004	0.004	0.000	0.000	0.000	0.000
28	C	223	PHE	0	-0.024	-0.031	35.637	0.000	0.000	0.000	0.000	0.000	0.000
29	C	224	SER	0	-0.029	-0.017	40.435	0.005	0.005	0.000	0.000	0.000	0.000
30	C	225	ASP	-1	-0.913	-0.950	42.844	-0.107	-0.107	0.000	0.000	0.000	0.000
31	C	226	TYR	0	-0.088	-0.042	42.713	0.005	0.005	0.000	0.000	0.000	0.000
32	C	227	GLN	0	-0.067	-0.032	45.013	0.000	0.000	0.000	0.000	0.000	0.000
33	C	228	SER	0	-0.030	-0.014	46.534	0.004	0.004	0.000	0.000	0.000	0.000
34	C	229	GLU	-1	-0.899	-0.930	49.166	-0.084	-0.084	0.000	0.000	0.000	0.000
35	C	230	VAL	0	-0.036	-0.034	51.733	0.002	0.002	0.000	0.000	0.000	0.000
36	C	231	ASP	-1	-0.821	-0.902	54.276	-0.054	-0.054	0.000	0.000	0.000	0.000
37	C	232	ILE	0	-0.007	-0.024	52.493	0.001	0.001	0.000	0.000	0.000	0.000
38	C	233	TYR	0	0.012	0.015	56.588	0.002	0.002	0.000	0.000	0.000	0.000
39	C	234	ASN	0	-0.029	-0.014	60.279	0.000	0.000	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.913	0.980	51.977	0.067	0.067	0.000	0.000	0.000	0.000
41	C	236	ILE	0	-0.082	-0.043	55.423	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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