FMO DATABASE

FMODB ID: 14Q6Z

Calculation Name: 1OQO-C-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 1OQO

Chain ID: C

ChEMBL ID:

UniProt ID: P01857

Base Structure: X-ray

Registration Date: 2023-06-21

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	33
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-150041.175133
FMO2-HF: Nuclear repulsion	134726.991465
FMO2-HF: Total energy	-15314.183668
FMO2-MP2: Total energy	-15356.709553

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:6:PHE)

Summations of interaction energy for fragment #1(C:6:PHE)

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.
-3.961	1.24	3.775	-2.446	-6.529	0.005

Interaction energy analysis for fragmet #1(C:6:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.035

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	C	8	MET	0	0.037	0.002	2.383	-3.799	0.314	1.704	-2.469	-3.348	-0.001
4	C	9	GLN	0	0.057	0.038	3.352	0.874	0.496	0.027	0.696	-0.345	0.000
5	C	39	CYS	0	-0.111	-0.039	4.411	-0.091	0.122	-0.001	-0.010	-0.202	0.000
6	C	11	GLN	0	0.037	0.019	2.648	-1.722	-0.570	2.046	-0.660	-2.538	0.006
7	C	12	ARG	1	0.900	0.945	5.067	0.850	0.951	-0.001	-0.003	-0.096	0.000
8	C	13	ARG	1	0.874	0.905	7.286	0.433	0.433	0.000	0.000	0.000	0.000
9	C	14	PHE	0	0.014	0.013	7.807	0.065	0.065	0.000	0.000	0.000	0.000
10	C	15	TYR	0	0.023	0.006	8.253	0.027	0.027	0.000	0.000	0.000	0.000
11	C	16	GLU	-1	-0.885	-0.932	10.086	-0.190	-0.190	0.000	0.000	0.000	0.000
12	C	17	ALA	0	-0.008	-0.018	12.638	0.023	0.023	0.000	0.000	0.000	0.000
13	C	18	LEU	0	-0.045	-0.017	12.543	0.018	0.018	0.000	0.000	0.000	0.000
14	C	19	HIS	0	-0.065	-0.050	12.712	0.018	0.018	0.000	0.000	0.000	0.000
15	C	20	ASP	-1	-0.818	-0.898	16.488	-0.085	-0.085	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.011	-0.007	18.300	0.013	0.013	0.000	0.000	0.000	0.000
17	C	22	ASN	0	-0.095	-0.053	21.217	0.009	0.009	0.000	0.000	0.000	0.000
18	C	23	LEU	0	-0.048	0.004	18.874	0.004	0.004	0.000	0.000	0.000	0.000
19	C	24	ASN	0	0.022	-0.003	22.953	0.008	0.008	0.000	0.000	0.000	0.000
20	C	25	GLU	-1	-0.890	-0.962	22.451	0.066	0.066	0.000	0.000	0.000	0.000
21	C	26	GLU	-1	-0.869	-0.924	22.125	0.018	0.018	0.000	0.000	0.000	0.000
22	C	27	GLN	0	0.038	0.013	22.518	0.002	0.002	0.000	0.000	0.000	0.000
23	C	28	ARG	1	0.888	0.968	17.537	-0.021	-0.021	0.000	0.000	0.000	0.000
24	C	29	ASN	0	-0.004	-0.007	17.675	0.008	0.008	0.000	0.000	0.000	0.000
25	C	30	ALA	0	-0.002	0.006	18.084	0.010	0.010	0.000	0.000	0.000	0.000
26	C	31	LYS	1	0.840	0.930	15.614	0.096	0.096	0.000	0.000	0.000	0.000
27	C	32	ILE	0	0.016	-0.008	12.782	-0.016	-0.016	0.000	0.000	0.000	0.000
28	C	33	LYS	1	0.795	0.878	13.419	-0.082	-0.082	0.000	0.000	0.000	0.000
29	C	34	SER	0	-0.012	-0.021	14.640	0.004	0.004	0.000	0.000	0.000	0.000
30	C	35	ILE	0	-0.063	-0.028	10.015	-0.031	-0.031	0.000	0.000	0.000	0.000
31	C	36	ARG	1	0.935	0.966	10.147	-0.398	-0.398	0.000	0.000	0.000	0.000
32	C	37	ASP	-1	-0.834	-0.904	11.079	0.117	0.117	0.000	0.000	0.000	0.000
33	C	38	ASP	-1	-0.815	-0.855	12.194	-0.189	-0.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:PHE)