FMO DATABASE

FMODB ID: 2GL6R

Calculation Name: 7PRG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-l-fucopyranose | calcium ion

Ligand 3-letter code: FUC | CA

Ligand of Interest (LOI):

PDB ID: 7PRG

Chain ID: A

ChEMBL ID:

UniProt ID:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-786851.172717
FMO2-HF: Nuclear repulsion	746183.884772
FMO2-HF: Total energy	-40667.287944
FMO2-MP2: Total energy	-40788.267457

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(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-107.473	-105.794	0.018	-0.659	-1.038	-0.001

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.919

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	A	3	GLN	0	0.032	0.029	3.727	1.853	3.532	0.018	-0.659	-1.038	-0.001
4	A	4	GLY	0	0.083	0.040	5.960	2.935	2.935	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.078	-0.031	8.239	3.222	3.222	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.027	0.006	9.337	-1.275	-1.275	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.025	-0.014	11.992	0.866	0.866	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.002	0.016	14.375	0.200	0.200	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.013	17.708	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.072	0.034	20.771	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.077	-0.045	22.507	0.280	0.280	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.002	0.013	22.916	0.619	0.619	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.919	0.953	24.032	9.726	9.726	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.024	0.009	20.167	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.026	23.381	0.370	0.370	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.010	-0.016	19.451	-0.785	-0.785	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.015	0.013	21.103	0.982	0.982	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.000	0.012	20.605	-0.858	-0.858	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.021	-0.019	20.863	0.980	0.980	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.005	-0.002	20.825	-0.791	-0.791	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.078	-0.055	20.798	1.365	1.365	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.113	0.076	20.620	0.491	0.491	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.023	-0.019	22.670	0.830	0.830	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.042	-0.015	22.614	0.456	0.456	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.046	-0.036	23.392	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.025	-0.017	18.912	-1.084	-1.084	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.025	-0.018	20.433	1.027	1.027	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.008	0.008	17.661	-1.020	-1.020	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.006	0.012	18.044	1.652	1.652	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.025	0.005	17.552	-1.258	-1.258	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.016	-0.008	16.036	0.890	0.890	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.016	-0.003	17.623	-0.661	-0.661	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.010	0.016	18.575	0.427	0.427	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.056	-0.037	15.755	-0.775	-0.775	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.830	-0.887	18.265	-13.658	-13.658	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.034	-0.028	20.696	-0.776	-0.776	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.038	-0.016	21.796	0.694	0.694	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.015	-0.008	22.602	0.654	0.654	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.002	-0.013	22.294	-0.631	-0.631	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.039	-0.011	21.727	0.612	0.612	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.022	-0.011	23.007	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.041	0.020	24.893	0.528	0.528	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.058	-0.040	24.896	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.016	-0.011	25.759	0.525	0.525	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.013	0.025	25.229	-0.360	-0.360	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.034	-0.020	26.671	0.101	0.101	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.037	0.037	23.051	-0.201	-0.201	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.016	-0.003	25.444	0.201	0.201	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.018	-0.013	25.553	-0.493	-0.493	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.011	-0.002	21.595	0.434	0.434	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.004	-0.008	25.613	0.169	0.169	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.047	-0.029	24.806	-0.335	-0.335	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.010	0.004	25.284	0.327	0.327	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.008	0.002	25.290	-0.336	-0.336	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.004	0.008	21.987	0.243	0.243	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.023	-0.030	24.804	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.011	-0.007	20.066	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.025	0.019	20.924	-0.422	-0.422	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.003	-0.011	22.775	-0.380	-0.380	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.022	-0.035	18.837	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.038	0.024	18.313	-0.617	-0.617	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.835	0.930	12.138	21.755	21.755	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.021	0.009	15.062	0.843	0.843	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.023	-0.015	11.442	-0.746	-0.746	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.014	0.023	13.062	1.643	1.643	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.052	-0.036	12.782	-1.328	-1.328	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.058	0.026	13.972	1.515	1.515	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.036	-0.009	14.933	-1.135	-1.135	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.066	0.036	17.605	1.074	1.074	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.052	-0.031	19.596	0.065	0.065	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	0.004	21.359	0.072	0.072	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.901	0.960	16.178	16.332	16.332	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.004	-0.013	12.453	0.488	0.488	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.018	0.020	13.483	0.261	0.261	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.861	-0.901	7.306	-41.981	-41.981	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.050	-0.035	7.673	2.951	2.951	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.010	0.016	6.578	-6.626	-6.626	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.040	-0.027	6.818	3.522	3.522	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.003	0.001	7.691	-2.528	-2.528	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.023	-0.011	10.112	0.294	0.294	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.018	-0.012	12.989	-0.175	-0.175	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.001	0.003	16.139	0.385	0.385	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.026	-0.012	19.364	0.191	0.191	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	-0.035	22.765	0.311	0.311	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.069	-0.029	23.251	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.831	-0.902	23.630	-11.303	-11.303	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.053	-0.011	23.029	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.016	-0.012	18.659	-1.214	-1.214	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.030	0.003	17.794	0.513	0.513	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.017	-0.009	13.936	-0.838	-0.838	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.014	-0.005	13.144	1.094	1.094	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.003	-0.024	11.047	-2.499	-2.499	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.059	0.048	11.955	2.246	2.246	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.084	-0.072	11.480	-2.430	-2.430	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.738	-0.877	12.177	-18.563	-18.563	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.881	-0.947	13.704	-17.386	-17.386	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.006	0.009	16.532	0.708	0.708	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.092	-0.064	16.504	-0.343	-0.343	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.923	-0.957	17.628	-16.037	-16.037	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.095	-0.036	13.580	-1.296	-1.296	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.799	-0.888	15.112	-17.087	-17.087	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.138	-0.090	8.917	0.033	0.033	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.042	-0.049	14.421	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.753	-0.861	17.029	-16.804	-16.804	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.001	-0.012	17.026	1.152	1.152	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.013	0.030	16.146	-1.374	-1.374	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.037	-0.033	15.860	1.076	1.076	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.011	0.001	16.150	-0.985	-0.985	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.007	-0.002	15.572	0.735	0.735	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.016	-0.010	18.615	-0.420	-0.420	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.018	0.010	15.966	0.350	0.350	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.047	0.015	22.737	-0.302	-0.302	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.058	-0.037	25.524	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	114	GLY	-1	-0.931	-0.949	28.175	-9.501	-9.501	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)