FMO DATABASE

FMODB ID: 43N8N

Calculation Name: 5AOQ-L-Xray323

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 5AOQ

Chain ID: L

ChEMBL ID:

UniProt ID: P17219

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	89
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-593622.146713
FMO2-HF: Nuclear repulsion	555073.684082
FMO2-HF: Total energy	-38548.462631
FMO2-MP2: Total energy	-38656.426313

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(L:8:ACE )

Summations of interaction energy for fragment #1(L:8:ACE )

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.
0.777	2.233	0.475	-0.869	-1.062	-0.004

Interaction energy analysis for fragmet #1(L:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	L	10	CYS	0	0.011	-0.001	3.865	0.554	1.115	0.001	-0.237	-0.327	0.000
4	L	11	THR	0	0.009	0.004	2.705	-0.537	0.334	0.474	-0.607	-0.738	-0.004
5	L	49	CYS	0	-0.062	-0.043	4.766	-0.080	-0.111	0.000	-0.008	0.040	0.000
6	L	13	LYS	1	0.858	0.950	5.870	0.069	0.069	0.000	0.000	0.000	0.000
7	L	14	TYR	0	0.018	0.003	7.318	-0.189	-0.189	0.000	0.000	0.000	0.000
8	L	15	LYS	1	0.888	0.940	10.722	-0.076	-0.076	0.000	0.000	0.000	0.000
9	L	16	LYS	1	0.906	0.958	14.072	-0.321	-0.321	0.000	0.000	0.000	0.000
10	L	17	GLU	-1	-0.914	-0.970	16.671	0.100	0.100	0.000	0.000	0.000	0.000
11	L	18	ILE	0	-0.006	-0.006	20.320	0.003	0.003	0.000	0.000	0.000	0.000
12	L	19	GLU	-1	-0.924	-0.954	23.756	0.050	0.050	0.000	0.000	0.000	0.000
13	L	20	ASP	-1	-0.836	-0.909	26.310	0.059	0.059	0.000	0.000	0.000	0.000
14	L	21	LEU	0	0.003	-0.009	28.419	-0.003	-0.003	0.000	0.000	0.000	0.000
15	L	22	GLY	0	0.015	0.014	31.789	-0.004	-0.004	0.000	0.000	0.000	0.000
16	L	23	GLU	-1	-0.946	-0.990	34.535	0.046	0.046	0.000	0.000	0.000	0.000
17	L	24	ASN	0	-0.040	-0.025	36.790	0.000	0.000	0.000	0.000	0.000	0.000
18	L	25	SER	0	-0.010	-0.009	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
19	L	26	VAL	0	-0.037	-0.014	34.207	0.002	0.002	0.000	0.000	0.000	0.000
20	L	27	PRO	0	-0.049	-0.018	29.517	0.003	0.003	0.000	0.000	0.000	0.000
21	L	28	ARG	1	0.893	0.957	30.696	-0.055	-0.055	0.000	0.000	0.000	0.000
22	L	29	PHE	0	0.033	0.004	27.062	0.000	0.000	0.000	0.000	0.000	0.000
23	L	30	ILE	0	-0.011	-0.001	23.727	0.005	0.005	0.000	0.000	0.000	0.000
24	L	31	GLU	-1	-0.835	-0.908	17.777	0.205	0.205	0.000	0.000	0.000	0.000
25	L	32	THR	0	0.021	0.010	19.234	-0.009	-0.009	0.000	0.000	0.000	0.000
26	L	33	ARG	1	0.767	0.877	13.923	-0.191	-0.191	0.000	0.000	0.000	0.000
27	L	34	ASN	0	0.065	0.076	15.342	-0.035	-0.035	0.000	0.000	0.000	0.000
28	L	91	CYS	0	-0.031	-0.009	10.035	-0.009	-0.009	0.000	0.000	0.000	0.000
29	L	36	GLN	0	-0.025	-0.013	10.796	0.049	0.049	0.000	0.000	0.000	0.000
30	L	37	LYS	1	0.909	0.965	13.197	-0.043	-0.043	0.000	0.000	0.000	0.000
31	L	38	THR	0	-0.018	-0.031	14.394	0.003	0.003	0.000	0.000	0.000	0.000
32	L	39	GLN	0	0.006	0.016	9.194	-0.018	-0.018	0.000	0.000	0.000	0.000
33	L	40	GLN	0	0.091	0.025	8.524	-0.053	-0.053	0.000	0.000	0.000	0.000
34	L	41	PRO	0	-0.053	-0.038	7.694	-0.046	-0.046	0.000	0.000	0.000	0.000
35	L	42	THR	0	0.028	0.033	4.114	0.306	0.361	0.000	-0.017	-0.037	0.000
36	L	93	CYS	0	-0.034	-0.015	7.196	0.194	0.194	0.000	0.000	0.000	0.000
37	L	44	ARG	1	0.963	0.976	8.612	0.591	0.591	0.000	0.000	0.000	0.000
38	L	45	PRO	0	0.045	0.025	11.915	-0.022	-0.022	0.000	0.000	0.000	0.000
39	L	46	PRO	0	0.009	-0.007	14.928	-0.035	-0.035	0.000	0.000	0.000	0.000
40	L	47	TYR	0	-0.025	0.001	12.081	0.057	0.057	0.000	0.000	0.000	0.000
41	L	48	ILE	0	0.043	0.011	13.427	-0.016	-0.016	0.000	0.000	0.000	0.000
42	L	50	LYS	1	0.871	0.952	12.448	0.220	0.220	0.000	0.000	0.000	0.000
43	L	51	GLU	-1	-0.799	-0.916	13.613	0.028	0.028	0.000	0.000	0.000	0.000
44	L	52	SER	0	-0.042	-0.023	15.076	-0.017	-0.017	0.000	0.000	0.000	0.000
45	L	53	LEU	0	0.005	0.000	16.718	0.022	0.022	0.000	0.000	0.000	0.000
46	L	54	TYR	0	-0.008	-0.007	19.865	-0.007	-0.007	0.000	0.000	0.000	0.000
47	L	55	SER	0	0.008	0.008	21.688	0.003	0.003	0.000	0.000	0.000	0.000
48	L	56	ILE	0	-0.027	-0.002	24.023	0.002	0.002	0.000	0.000	0.000	0.000
49	L	57	THR	0	0.017	0.001	26.742	-0.006	-0.006	0.000	0.000	0.000	0.000
50	L	58	ILE	0	-0.001	0.002	28.332	0.005	0.005	0.000	0.000	0.000	0.000
51	L	59	LEU	0	-0.025	-0.018	32.104	-0.004	-0.004	0.000	0.000	0.000	0.000
52	L	60	LYS	1	0.967	1.002	33.636	-0.028	-0.028	0.000	0.000	0.000	0.000
53	L	61	ARG	1	0.938	0.963	37.624	-0.031	-0.031	0.000	0.000	0.000	0.000
54	L	62	ARG	1	0.839	0.930	41.434	-0.018	-0.018	0.000	0.000	0.000	0.000
55	L	63	GLU	-1	-0.805	-0.887	42.136	0.021	0.021	0.000	0.000	0.000	0.000
56	L	64	THR	0	-0.036	-0.032	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
57	L	65	LYS	1	0.919	0.963	46.522	-0.011	-0.011	0.000	0.000	0.000	0.000
58	L	66	SER	0	0.041	0.026	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
59	L	67	GLN	0	-0.028	-0.017	37.532	0.002	0.002	0.000	0.000	0.000	0.000
60	L	68	GLU	-1	-0.942	-0.971	40.919	0.006	0.006	0.000	0.000	0.000	0.000
61	L	69	SER	0	-0.066	-0.028	39.520	0.001	0.001	0.000	0.000	0.000	0.000
62	L	70	LEU	0	0.004	-0.003	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
63	L	71	GLU	-1	-0.953	-0.970	37.906	0.013	0.013	0.000	0.000	0.000	0.000
64	L	72	ILE	0	0.029	0.006	38.898	0.002	0.002	0.000	0.000	0.000	0.000
65	L	73	PRO	0	-0.011	0.008	40.981	0.000	0.000	0.000	0.000	0.000	0.000
66	L	74	ASN	0	-0.064	-0.050	44.214	0.000	0.000	0.000	0.000	0.000	0.000
67	L	75	GLU	-1	-0.882	-0.922	46.224	0.018	0.018	0.000	0.000	0.000	0.000
68	L	76	LEU	0	-0.023	-0.021	45.070	0.000	0.000	0.000	0.000	0.000	0.000
69	L	77	LYS	1	0.856	0.922	39.828	-0.031	-0.031	0.000	0.000	0.000	0.000
70	L	78	TYR	0	0.135	0.079	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
71	L	79	ARG	1	0.889	0.941	45.336	-0.023	-0.023	0.000	0.000	0.000	0.000
72	L	80	TRP	0	-0.025	-0.029	39.059	0.001	0.001	0.000	0.000	0.000	0.000
73	L	81	VAL	0	0.044	0.013	38.789	-0.002	-0.002	0.000	0.000	0.000	0.000
74	L	82	ALA	0	-0.005	0.011	35.840	0.003	0.003	0.000	0.000	0.000	0.000
75	L	83	GLU	-1	-0.834	-0.925	34.191	0.021	0.021	0.000	0.000	0.000	0.000
76	L	84	SER	0	0.015	0.002	30.091	0.005	0.005	0.000	0.000	0.000	0.000
77	L	85	HIS	0	0.042	0.014	26.519	-0.006	-0.006	0.000	0.000	0.000	0.000
78	L	86	PRO	0	-0.007	0.011	24.760	0.005	0.005	0.000	0.000	0.000	0.000
79	L	87	VAL	0	0.032	0.013	21.608	0.002	0.002	0.000	0.000	0.000	0.000
80	L	88	SER	0	0.019	-0.008	16.366	-0.009	-0.009	0.000	0.000	0.000	0.000
81	L	89	VAL	0	0.029	0.014	16.385	0.021	0.021	0.000	0.000	0.000	0.000
82	L	90	ALA	0	-0.003	-0.023	12.055	0.035	0.035	0.000	0.000	0.000	0.000
83	L	92	LEU	0	0.029	0.028	9.531	-0.022	-0.022	0.000	0.000	0.000	0.000
84	L	94	THR	0	0.045	0.031	10.928	-0.079	-0.079	0.000	0.000	0.000	0.000
85	L	95	ARG	1	0.979	0.974	13.862	0.254	0.254	0.000	0.000	0.000	0.000
86	L	96	ASP	-1	-0.935	-0.959	16.728	-0.154	-0.154	0.000	0.000	0.000	0.000
87	L	97	TYR	0	0.011	0.001	19.175	0.008	0.008	0.000	0.000	0.000	0.000
88	L	98	GLN	0	-0.030	-0.020	18.367	-0.023	-0.023	0.000	0.000	0.000	0.000
89	L	99	NME	0	0.054	0.041	21.593	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:8:ACE )