FMO DATABASE

FMODB ID: N9N6Q

Calculation Name: 1QQP-4-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose

ligand 3-letter code: SGN

PDB ID: 1QQP

Chain ID: 4

ChEMBL ID:

UniProt ID: P03305

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-139898.792718
FMO2-HF: Nuclear repulsion	121935.517109
FMO2-HF: Total energy	-17963.275609
FMO2-MP2: Total energy	-18014.413842

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-2.596	-0.105	-0.02	-1.25	-1.221	0.007

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.018

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	4	17	ASN	0	-0.040	-0.024	3.805	-2.713	-0.475	-0.019	-1.206	-1.014	0.007
4	4	18	THR	0	0.005	-0.008	3.905	1.010	1.204	0.000	-0.037	-0.156	0.000
5	4	19	GLY	0	0.021	0.004	4.629	-0.621	-0.562	-0.001	-0.007	-0.051	0.000
6	4	20	SER	0	-0.034	0.006	7.075	0.363	0.363	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.041	0.009	7.992	-0.091	-0.091	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.049	-0.017	10.325	0.090	0.090	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.015	-0.010	10.786	-0.202	-0.202	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.016	-0.001	10.136	0.011	0.011	0.000	0.000	0.000	0.000
11	4	25	TYR	0	-0.014	-0.003	11.934	0.085	0.085	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.005	0.008	14.517	0.080	0.080	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.035	0.005	13.942	-0.063	-0.063	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.062	0.020	9.729	0.000	0.000	0.000	0.000	0.000	0.000
15	4	29	GLN	0	-0.006	-0.012	12.348	-0.028	-0.028	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.040	-0.017	15.027	0.045	0.045	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.035	0.003	10.334	0.052	0.052	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.023	-0.019	8.507	-0.184	-0.184	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.051	0.039	11.516	0.084	0.084	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.034	-0.021	11.766	-0.122	-0.122	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.907	-0.938	9.628	-0.614	-0.614	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.047	-0.031	13.044	0.043	0.043	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.024	-0.013	13.368	-0.038	-0.038	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.009	0.008	17.181	0.006	0.006	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.001	-0.001	19.988	0.007	0.007	0.000	0.000	0.000	0.000
26	4	65	ASN	0	-0.017	-0.033	12.808	0.027	0.027	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.800	-0.888	11.661	0.630	0.630	0.000	0.000	0.000	0.000
28	4	67	TRP	0	-0.014	-0.020	13.564	0.001	0.001	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.067	0.013	15.672	-0.019	-0.019	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.018	0.036	13.815	-0.040	-0.040	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.924	0.967	15.927	-0.296	-0.296	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.007	0.002	18.777	-0.022	-0.022	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.001	0.007	18.744	-0.023	-0.023	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.037	-0.035	18.519	-0.007	-0.007	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.102	-0.049	21.199	-0.024	-0.024	0.000	0.000	0.000	0.000
36	4	75	ALA	0	-0.001	0.011	24.048	-0.023	-0.023	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.001	-0.002	26.063	0.001	0.001	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.010	-0.017	27.360	0.005	0.005	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.026	0.001	29.821	-0.002	-0.002	0.000	0.000	0.000	0.000
40	4	79	LEU	0	0.017	-0.004	33.318	-0.002	-0.002	0.000	0.000	0.000	0.000
41	4	80	PHE	0	0.002	-0.006	36.807	0.000	0.000	0.000	0.000	0.000	0.000
42	4	81	GLY	0	0.014	0.020	38.903	-0.004	-0.004	0.000	0.000	0.000	0.000
43	4	82	ALA	0	-0.027	-0.006	41.858	0.003	0.003	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.007	0.002	39.556	0.000	0.000	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.015	-0.011	43.350	-0.002	-0.002	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.007	0.011	42.733	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)