FMO DATABASE

FMODB ID: 1V8LZ

Calculation Name: 1FLC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | NDG | BMA | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FLC

Chain ID: B

ChEMBL ID:

UniProt ID: P07975

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1241457.427413
FMO2-HF: Nuclear repulsion	1180443.987345
FMO2-HF: Total energy	-61013.440068
FMO2-MP2: Total energy	-61192.710081

3D Structure Molmil

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(B:4:ILE)

Summations of interaction energy for fragment #1(B:4:ILE)

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.
-147.322	-141.176	8.836	-5.221	-9.762	-0.058

Interaction energy analysis for fragmet #1(B:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.890

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	B	6	ASP	-1	-0.824	-0.903	3.823	-29.328	-28.035	-0.010	-0.360	-0.923	0.000
4	B	7	LEU	0	-0.074	-0.040	4.245	-1.468	-1.235	-0.001	-0.043	-0.190	0.000
6	B	9	ILE	0	-0.059	-0.014	2.109	-5.468	-5.918	5.006	-1.311	-3.247	-0.009
7	B	10	GLY	0	0.094	0.057	4.726	4.936	4.989	-0.001	-0.014	-0.038	0.000
10	B	13	PHE	0	-0.030	-0.028	2.683	-19.033	-14.043	3.843	-3.480	-5.352	-0.049
11	B	14	VAL	0	0.046	0.025	4.813	3.597	3.624	-0.001	-0.013	-0.012	0.000
5	B	8	ILE	0	-0.069	-0.033	6.396	3.347	3.347	0.000	0.000	0.000	0.000
8	B	11	VAL	0	-0.022	-0.023	6.492	-2.452	-2.452	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.011	-0.001	6.142	1.745	1.745	0.000	0.000	0.000	0.000
12	B	15	ALA	0	-0.033	-0.013	5.015	-2.656	-2.656	0.000	0.000	0.000	0.000
13	B	16	ILE	0	-0.013	-0.009	5.975	3.104	3.104	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.002	-0.005	8.222	-0.839	-0.839	0.000	0.000	0.000	0.000
15	B	18	GLU	-1	-0.891	-0.943	10.904	-19.044	-19.044	0.000	0.000	0.000	0.000
16	B	19	THR	0	-0.067	-0.031	14.026	1.207	1.207	0.000	0.000	0.000	0.000
17	B	20	GLY	0	-0.026	-0.003	13.946	0.575	0.575	0.000	0.000	0.000	0.000
18	B	21	ILE	0	-0.002	-0.010	13.840	0.588	0.588	0.000	0.000	0.000	0.000
19	B	22	GLY	0	0.004	-0.001	13.358	-1.341	-1.341	0.000	0.000	0.000	0.000
20	B	23	GLY	0	-0.018	-0.008	13.437	1.266	1.266	0.000	0.000	0.000	0.000
21	B	24	TYR	0	-0.006	0.001	12.974	-1.487	-1.487	0.000	0.000	0.000	0.000
22	B	25	LEU	0	-0.025	-0.020	11.140	1.069	1.069	0.000	0.000	0.000	0.000
23	B	26	LEU	0	0.042	0.027	12.612	-1.241	-1.241	0.000	0.000	0.000	0.000
24	B	27	GLY	0	0.009	-0.003	10.408	0.444	0.444	0.000	0.000	0.000	0.000
25	B	28	SER	0	-0.012	-0.014	11.493	-0.361	-0.361	0.000	0.000	0.000	0.000
26	B	29	ARG	1	0.923	0.942	9.108	27.922	27.922	0.000	0.000	0.000	0.000
27	B	30	LYS	1	0.955	0.986	14.017	15.020	15.020	0.000	0.000	0.000	0.000
28	B	31	GLU	-1	-0.836	-0.931	13.952	-22.040	-22.040	0.000	0.000	0.000	0.000
29	B	32	SER	0	-0.089	-0.054	16.298	0.686	0.686	0.000	0.000	0.000	0.000
30	B	33	GLY	0	0.000	-0.007	17.331	1.161	1.161	0.000	0.000	0.000	0.000
31	B	34	GLY	0	0.016	0.020	15.767	-0.937	-0.937	0.000	0.000	0.000	0.000
32	B	35	GLY	0	-0.034	-0.009	15.564	-0.414	-0.414	0.000	0.000	0.000	0.000
33	B	36	VAL	0	-0.018	-0.009	10.428	-0.314	-0.314	0.000	0.000	0.000	0.000
34	B	37	THR	0	0.013	0.011	13.715	-0.051	-0.051	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.930	0.971	8.672	24.995	24.995	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.839	-0.891	14.318	-13.484	-13.484	0.000	0.000	0.000	0.000
37	B	40	SER	0	-0.021	-0.017	16.527	-0.921	-0.921	0.000	0.000	0.000	0.000
38	B	41	ALA	0	0.036	0.022	18.242	0.665	0.665	0.000	0.000	0.000	0.000
39	B	42	GLU	-1	-0.848	-0.920	20.199	-13.260	-13.260	0.000	0.000	0.000	0.000
40	B	43	LYS	1	0.819	0.892	22.605	11.129	11.129	0.000	0.000	0.000	0.000
41	B	44	GLY	0	0.034	0.023	20.467	0.207	0.207	0.000	0.000	0.000	0.000
42	B	45	PHE	0	-0.030	-0.024	18.097	-0.232	-0.232	0.000	0.000	0.000	0.000
43	B	46	GLU	-1	-0.850	-0.913	20.431	-10.791	-10.791	0.000	0.000	0.000	0.000
44	B	47	LYS	1	0.868	0.960	22.004	13.305	13.305	0.000	0.000	0.000	0.000
45	B	48	ILE	0	0.101	0.052	16.556	0.248	0.248	0.000	0.000	0.000	0.000
46	B	49	GLY	0	-0.010	-0.005	20.722	0.080	0.080	0.000	0.000	0.000	0.000
47	B	50	ASN	0	-0.038	-0.024	23.001	0.714	0.714	0.000	0.000	0.000	0.000
48	B	51	ASP	-1	-0.796	-0.901	22.109	-12.434	-12.434	0.000	0.000	0.000	0.000
49	B	52	ILE	0	0.001	-0.004	18.642	0.151	0.151	0.000	0.000	0.000	0.000
50	B	53	GLN	0	-0.018	-0.001	23.001	0.053	0.053	0.000	0.000	0.000	0.000
51	B	54	ILE	0	0.018	0.016	26.727	0.343	0.343	0.000	0.000	0.000	0.000
52	B	55	LEU	0	0.029	0.029	21.402	0.340	0.340	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.903	0.931	23.682	11.844	11.844	0.000	0.000	0.000	0.000
54	B	57	SER	0	-0.097	-0.049	26.614	0.432	0.432	0.000	0.000	0.000	0.000
55	B	58	SER	0	-0.015	-0.017	27.270	0.275	0.275	0.000	0.000	0.000	0.000
56	B	59	ILE	0	0.038	0.017	25.095	0.196	0.196	0.000	0.000	0.000	0.000
57	B	60	ASN	0	-0.015	-0.002	29.254	0.251	0.251	0.000	0.000	0.000	0.000
58	B	61	ILE	0	0.013	0.018	32.737	0.245	0.245	0.000	0.000	0.000	0.000
59	B	62	ALA	0	-0.005	-0.011	30.576	0.205	0.205	0.000	0.000	0.000	0.000
60	B	63	ILE	0	-0.018	-0.013	29.784	0.062	0.062	0.000	0.000	0.000	0.000
61	B	64	GLU	-1	-0.847	-0.922	33.600	-7.823	-7.823	0.000	0.000	0.000	0.000
62	B	65	LYS	1	0.769	0.882	35.460	8.456	8.456	0.000	0.000	0.000	0.000
63	B	66	LEU	0	-0.053	-0.013	33.527	0.038	0.038	0.000	0.000	0.000	0.000
64	B	67	ASN	0	-0.027	-0.007	37.524	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	68	ASP	-1	-0.908	-0.961	41.041	-7.095	-7.095	0.000	0.000	0.000	0.000
66	B	69	ARG	1	0.808	0.903	35.778	8.377	8.377	0.000	0.000	0.000	0.000
67	B	70	ILE	0	-0.029	-0.017	41.357	-0.058	-0.058	0.000	0.000	0.000	0.000
68	B	71	SER	0	-0.031	-0.026	44.071	0.027	0.027	0.000	0.000	0.000	0.000
69	B	72	HIS	0	-0.030	-0.002	47.557	-0.035	-0.035	0.000	0.000	0.000	0.000
70	B	73	ASP	-1	-0.829	-0.917	49.997	-6.268	-6.268	0.000	0.000	0.000	0.000
71	B	74	GLU	-1	-0.894	-0.953	53.068	-5.356	-5.356	0.000	0.000	0.000	0.000
72	B	75	GLN	0	-0.010	0.001	52.195	0.112	0.112	0.000	0.000	0.000	0.000
73	B	76	ALA	0	-0.003	-0.002	56.672	0.016	0.016	0.000	0.000	0.000	0.000
74	B	77	ILE	0	-0.058	-0.023	57.900	0.091	0.091	0.000	0.000	0.000	0.000
75	B	78	ARG	1	0.956	0.957	58.641	5.043	5.043	0.000	0.000	0.000	0.000
76	B	79	ASP	-1	-0.924	-0.946	57.930	-5.270	-5.270	0.000	0.000	0.000	0.000
77	B	80	LEU	0	-0.028	-0.020	53.666	-0.061	-0.061	0.000	0.000	0.000	0.000
78	B	81	THR	0	0.038	0.018	51.572	-0.031	-0.031	0.000	0.000	0.000	0.000
79	B	82	LEU	0	0.019	0.012	48.402	-0.120	-0.120	0.000	0.000	0.000	0.000
80	B	83	GLU	-1	-0.889	-0.953	46.906	-6.335	-6.335	0.000	0.000	0.000	0.000
81	B	84	ILE	0	-0.029	-0.016	46.181	-0.152	-0.152	0.000	0.000	0.000	0.000
82	B	85	GLU	-1	-0.953	-0.974	45.689	-6.687	-6.687	0.000	0.000	0.000	0.000
83	B	86	ASN	0	-0.026	-0.013	41.192	-0.191	-0.191	0.000	0.000	0.000	0.000
84	B	87	ALA	0	0.064	0.031	41.645	-0.195	-0.195	0.000	0.000	0.000	0.000
85	B	88	ARG	1	0.826	0.907	41.282	6.390	6.390	0.000	0.000	0.000	0.000
86	B	89	SER	0	0.024	0.010	39.327	-0.127	-0.127	0.000	0.000	0.000	0.000
87	B	90	GLU	-1	-0.994	-0.995	36.784	-8.385	-8.385	0.000	0.000	0.000	0.000
88	B	91	ALA	0	0.001	0.000	36.268	-0.276	-0.276	0.000	0.000	0.000	0.000
89	B	92	LEU	0	0.023	0.023	36.287	-0.271	-0.271	0.000	0.000	0.000	0.000
90	B	93	LEU	0	0.010	-0.011	34.074	-0.239	-0.239	0.000	0.000	0.000	0.000
91	B	94	GLY	0	0.021	0.017	32.102	-0.353	-0.353	0.000	0.000	0.000	0.000
92	B	95	GLU	-1	-0.895	-0.940	31.638	-8.594	-8.594	0.000	0.000	0.000	0.000
93	B	96	LEU	0	0.001	0.000	32.077	-0.291	-0.291	0.000	0.000	0.000	0.000
94	B	97	GLY	0	0.004	0.002	28.833	-0.323	-0.323	0.000	0.000	0.000	0.000
95	B	98	ILE	0	0.004	-0.003	27.339	-0.547	-0.547	0.000	0.000	0.000	0.000
96	B	99	ILE	0	0.025	0.013	27.447	-0.380	-0.380	0.000	0.000	0.000	0.000
97	B	100	ARG	1	0.943	0.979	22.571	11.895	11.895	0.000	0.000	0.000	0.000
98	B	101	ALA	0	-0.045	-0.024	23.428	-0.461	-0.461	0.000	0.000	0.000	0.000
99	B	102	LEU	0	-0.010	-0.005	23.024	-0.543	-0.543	0.000	0.000	0.000	0.000
100	B	103	LEU	0	-0.010	0.007	24.319	-0.313	-0.313	0.000	0.000	0.000	0.000
101	B	104	VAL	0	-0.015	-0.014	19.354	-0.325	-0.325	0.000	0.000	0.000	0.000
102	B	105	GLY	0	0.011	0.007	19.449	-0.663	-0.663	0.000	0.000	0.000	0.000
103	B	106	ASN	0	-0.001	-0.009	19.903	-0.530	-0.530	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.021	-0.008	20.092	-0.148	-0.148	0.000	0.000	0.000	0.000
105	B	108	SER	0	-0.041	-0.017	15.422	-0.606	-0.606	0.000	0.000	0.000	0.000
106	B	109	ILE	0	-0.009	0.000	16.756	-0.742	-0.742	0.000	0.000	0.000	0.000
107	B	110	GLY	0	0.071	0.042	18.289	-0.388	-0.388	0.000	0.000	0.000	0.000
108	B	111	LEU	0	-0.037	-0.032	16.794	0.151	0.151	0.000	0.000	0.000	0.000
109	B	112	GLN	0	0.001	-0.001	10.613	0.460	0.460	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.942	-0.981	15.546	-15.384	-15.384	0.000	0.000	0.000	0.000
111	B	114	SER	0	-0.012	-0.020	18.327	0.193	0.193	0.000	0.000	0.000	0.000
112	B	115	LEU	0	-0.041	-0.024	13.052	0.125	0.125	0.000	0.000	0.000	0.000
113	B	116	TRP	0	-0.025	-0.013	12.180	-0.424	-0.424	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.883	-0.923	16.827	-13.134	-13.134	0.000	0.000	0.000	0.000
115	B	118	LEU	0	0.031	0.026	17.214	0.268	0.268	0.000	0.000	0.000	0.000
116	B	119	ALA	0	0.000	0.006	15.011	0.184	0.184	0.000	0.000	0.000	0.000
117	B	120	SER	0	-0.062	-0.049	16.947	0.557	0.557	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.942	-0.974	20.094	-12.142	-12.142	0.000	0.000	0.000	0.000
119	B	122	ILE	0	-0.034	-0.022	17.431	0.434	0.434	0.000	0.000	0.000	0.000
120	B	123	THR	0	0.039	0.014	17.914	0.051	0.051	0.000	0.000	0.000	0.000
121	B	124	ASN	0	-0.110	-0.046	20.296	0.609	0.609	0.000	0.000	0.000	0.000
122	B	125	ARG	1	0.790	0.889	23.386	12.600	12.600	0.000	0.000	0.000	0.000
123	B	126	ALA	0	-0.004	0.006	24.236	0.348	0.348	0.000	0.000	0.000	0.000
124	B	127	GLY	0	0.011	0.008	24.299	-0.329	-0.329	0.000	0.000	0.000	0.000
125	B	128	ASP	-1	-0.895	-0.967	24.413	-12.884	-12.884	0.000	0.000	0.000	0.000
126	B	129	LEU	0	0.032	0.008	20.244	-0.470	-0.470	0.000	0.000	0.000	0.000
127	B	130	ALA	0	-0.045	0.013	19.503	-0.923	-0.923	0.000	0.000	0.000	0.000
128	B	131	VAL	0	-0.078	-0.060	15.986	-0.040	-0.040	0.000	0.000	0.000	0.000
129	B	132	GLU	-1	-0.898	-0.952	13.599	-23.102	-23.102	0.000	0.000	0.000	0.000
130	B	133	VAL	0	0.002	0.017	10.582	0.078	0.078	0.000	0.000	0.000	0.000
131	B	134	SER	0	-0.073	-0.042	6.781	1.130	1.130	0.000	0.000	0.000	0.000
132	B	135	PRO	0	0.038	0.015	8.907	0.737	0.737	0.000	0.000	0.000	0.000
133	B	136	GLY	0	-0.001	-0.014	9.734	-2.330	-2.330	0.000	0.000	0.000	0.000
134	B	137	CYS	0	-0.073	-0.021	7.709	0.476	0.476	0.000	0.000	0.000	0.000
135	B	138	TRP	0	0.022	0.013	11.042	0.833	0.833	0.000	0.000	0.000	0.000
136	B	139	ILE	0	-0.020	-0.006	12.730	-0.186	-0.186	0.000	0.000	0.000	0.000
137	B	140	ILE	0	0.016	0.016	16.018	0.641	0.641	0.000	0.000	0.000	0.000
138	B	141	ASP	-1	-0.829	-0.900	19.660	-13.186	-13.186	0.000	0.000	0.000	0.000
139	B	142	ASN	0	-0.011	-0.027	22.370	0.164	0.164	0.000	0.000	0.000	0.000
140	B	143	ASN	0	-0.120	-0.064	24.228	0.828	0.828	0.000	0.000	0.000	0.000
141	B	144	ILE	0	-0.036	-0.013	25.312	0.494	0.494	0.000	0.000	0.000	0.000
142	B	145	CYS	0	0.011	0.035	23.608	0.038	0.038	0.000	0.000	0.000	0.000
143	B	146	ASP	-1	-0.735	-0.863	24.415	-11.444	-11.444	0.000	0.000	0.000	0.000
144	B	147	GLN	0	-0.035	-0.019	21.962	-0.336	-0.336	0.000	0.000	0.000	0.000
145	B	148	SER	0	-0.043	-0.030	25.252	-0.154	-0.154	0.000	0.000	0.000	0.000
146	B	150	GLN	0	-0.022	-0.018	21.139	-0.619	-0.619	0.000	0.000	0.000	0.000
147	B	151	ASN	0	-0.003	-0.023	22.063	-0.882	-0.882	0.000	0.000	0.000	0.000
148	B	152	PHE	0	-0.046	-0.015	24.147	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	153	ILE	0	0.000	-0.005	20.438	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	154	PHE	0	-0.002	0.003	17.131	-0.139	-0.139	0.000	0.000	0.000	0.000
151	B	155	LYS	1	0.802	0.874	19.995	14.024	14.024	0.000	0.000	0.000	0.000
152	B	156	PHE	0	-0.004	0.022	21.426	0.425	0.425	0.000	0.000	0.000	0.000
153	B	157	ASN	0	-0.031	-0.030	25.619	0.589	0.589	0.000	0.000	0.000	0.000
154	B	158	GLU	-1	-0.854	-0.926	28.219	-10.307	-10.307	0.000	0.000	0.000	0.000
155	B	159	THR	0	-0.070	-0.036	30.101	0.360	0.360	0.000	0.000	0.000	0.000
156	B	160	ALA	0	-0.017	-0.013	30.356	-0.242	-0.242	0.000	0.000	0.000	0.000
157	B	161	PRO	0	0.029	0.018	29.763	-0.294	-0.294	0.000	0.000	0.000	0.000
158	B	162	VAL	0	0.025	0.003	28.494	0.197	0.197	0.000	0.000	0.000	0.000
159	B	163	PRO	0	-0.028	0.015	30.980	-0.213	-0.213	0.000	0.000	0.000	0.000
160	B	164	THR	0	-0.052	-0.044	32.372	0.083	0.083	0.000	0.000	0.000	0.000
161	B	165	ILE	-1	-0.939	-0.958	34.584	-8.275	-8.275	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ILE)