FMO DATABASE

FMODB ID: P2LKR

Calculation Name: 4Q1P-B-Xray27

Preferred Name: Galectin-1

Target Type: SINGLE PROTEIN

Ligand Name: propyl 2-(acetylamino)-4-o-{3-o-[(1-benzyl-1h-1,2,3-triazol-4-yl)methyl]-beta-d-galactopyranosyl}-2-deoxy-beta-d-glucopyranoside

ligand 3-letter code: 2XT

PDB ID: 4Q1P

Chain ID: B

ChEMBL ID: CHEMBL4915

UniProt ID: P09382

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	150
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1279547.268853
FMO2-HF: Nuclear repulsion	1222101.211919
FMO2-HF: Total energy	-57446.056934
FMO2-MP2: Total energy	-57606.001661

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(B:1:ACE)

Summations of interaction energy for fragment #1(B:1: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.
-3.172	-0.423	2.182	-2.8	-2.131	-0.021

Interaction energy analysis for fragmet #1(B:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	B	3	GLY	0	0.044	0.035	3.776	0.829	2.073	-0.015	-0.607	-0.622	-0.001
4	B	4	LEU	0	0.004	-0.001	5.453	0.260	0.260	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.011	-0.005	4.822	0.223	0.223	0.000	0.000	0.000	0.000
6	B	6	ALA	0	-0.021	-0.004	7.652	-0.117	-0.117	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.016	-0.024	11.266	0.068	0.068	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.033	-0.016	13.374	-0.025	-0.025	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.010	-0.006	13.565	-0.026	-0.026	0.000	0.000	0.000	0.000
10	B	10	ASN	0	-0.026	-0.010	17.549	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.032	0.048	18.594	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.900	0.934	20.931	-0.092	-0.092	0.000	0.000	0.000	0.000
13	B	13	PRO	0	0.011	0.000	24.052	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.039	-0.009	25.565	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.815	-0.893	23.681	0.076	0.076	0.000	0.000	0.000	0.000
16	B	16	CME	0	-0.078	-0.025	22.723	0.007	0.007	0.000	0.000	0.000	0.000
17	B	17	LEU	0	0.017	0.015	14.949	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.823	0.881	19.198	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.042	0.017	13.174	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.945	0.985	16.583	0.085	0.085	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.027	-0.009	14.827	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.948	-0.969	15.124	-0.200	-0.200	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.008	0.014	14.585	-0.051	-0.051	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.042	0.018	14.006	0.019	0.019	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.030	-0.020	15.998	0.028	0.028	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.957	-0.964	16.204	-0.305	-0.305	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.034	-0.005	14.943	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.912	0.951	13.930	0.260	0.260	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.010	-0.022	10.531	0.089	0.089	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.005	0.023	9.496	-0.090	-0.090	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.011	0.011	6.693	0.116	0.116	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.010	0.004	7.986	-0.072	-0.072	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.023	0.021	6.147	-0.209	-0.209	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.045	0.013	9.445	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.049	0.006	12.472	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.970	0.999	14.361	-0.322	-0.322	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.847	-0.934	11.991	0.476	0.476	0.000	0.000	0.000	0.000
38	B	38	SER	0	-0.001	-0.001	7.565	-0.093	-0.093	0.000	0.000	0.000	0.000
39	B	39	ASN	0	-0.038	-0.024	9.427	0.090	0.090	0.000	0.000	0.000	0.000
40	B	40	ASN	0	-0.045	-0.013	12.292	-0.117	-0.117	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.036	-0.011	9.162	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	CYS	0	0.027	0.015	13.557	-0.031	-0.031	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.012	-0.002	14.213	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	44	HIS	0	-0.071	-0.023	8.622	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.052	0.004	11.583	-0.050	-0.050	0.000	0.000	0.000	0.000
46	B	46	ASN	0	0.012	0.000	11.411	0.013	0.013	0.000	0.000	0.000	0.000
47	B	47	PRO	0	0.016	0.018	12.634	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.813	0.899	13.258	-0.098	-0.098	0.000	0.000	0.000	0.000
49	B	49	PHE	0	0.030	0.016	15.174	0.015	0.015	0.000	0.000	0.000	0.000
50	B	50	ASN	0	-0.062	-0.045	17.137	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.027	0.012	14.240	-0.026	-0.026	0.000	0.000	0.000	0.000
52	B	52	HIS	0	-0.008	-0.005	11.466	0.033	0.033	0.000	0.000	0.000	0.000
53	B	53	GLY	0	0.006	0.009	16.935	0.017	0.017	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.790	-0.857	18.313	0.033	0.033	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.014	-0.013	19.571	-0.017	-0.017	0.000	0.000	0.000	0.000
56	B	56	ASN	0	-0.045	-0.019	20.639	0.002	0.002	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.003	-0.003	19.557	0.011	0.011	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.025	0.010	16.560	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.026	0.003	15.311	0.008	0.008	0.000	0.000	0.000	0.000
60	B	60	CYS	0	-0.003	0.002	15.042	0.015	0.015	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.022	-0.006	14.399	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.042	0.025	15.078	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.872	0.944	9.467	-0.813	-0.813	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.870	-0.929	14.801	0.262	0.262	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.057	0.027	17.072	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	GLY	0	-0.057	-0.035	13.582	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	67	ALA	0	-0.036	-0.011	14.318	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	TRP	0	-0.032	-0.028	9.735	0.028	0.028	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.023	0.025	15.975	-0.031	-0.031	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.001	-0.003	18.545	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.870	-0.924	16.652	0.130	0.130	0.000	0.000	0.000	0.000
72	B	72	GLN	0	-0.105	-0.072	19.179	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.762	0.856	18.906	-0.058	-0.058	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.816	-0.887	20.251	0.069	0.069	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.024	-0.014	22.794	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.029	-0.010	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.006	-0.015	18.011	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	PRO	0	-0.002	0.023	21.445	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	79	PHE	0	0.015	-0.001	17.785	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	80	GLN	0	0.010	-0.008	20.705	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	PRO	0	0.003	0.010	18.777	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.020	0.004	18.848	0.014	0.014	0.000	0.000	0.000	0.000
83	B	83	SER	0	-0.042	-0.014	19.596	0.019	0.019	0.000	0.000	0.000	0.000
84	B	84	VAL	0	-0.026	-0.017	19.113	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.011	0.006	17.742	0.014	0.014	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.802	-0.915	18.070	-0.033	-0.033	0.000	0.000	0.000	0.000
87	B	87	VAL	0	-0.018	0.011	16.095	0.005	0.005	0.000	0.000	0.000	0.000
88	B	88	CME	0	-0.103	-0.059	18.403	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.003	0.003	15.847	0.005	0.005	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.039	0.021	19.777	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	PHE	0	-0.048	-0.029	20.985	0.009	0.009	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.815	-0.902	23.099	0.077	0.077	0.000	0.000	0.000	0.000
93	B	93	GLN	0	0.018	0.004	25.015	0.011	0.011	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.018	-0.004	26.626	0.006	0.006	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.052	-0.033	24.074	0.008	0.008	0.000	0.000	0.000	0.000
96	B	96	LEU	0	0.037	0.023	17.737	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	THR	0	-0.055	-0.036	21.789	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	98	VAL	0	0.009	0.003	18.190	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.901	0.952	20.871	-0.035	-0.035	0.000	0.000	0.000	0.000
100	B	100	LEU	0	-0.024	-0.022	19.178	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.051	0.023	20.469	0.002	0.002	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.912	-0.965	23.642	-0.031	-0.031	0.000	0.000	0.000	0.000
103	B	103	GLY	0	-0.041	-0.015	26.838	0.002	0.002	0.000	0.000	0.000	0.000
104	B	104	TYR	0	-0.021	0.005	24.708	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.927	-0.982	23.996	0.035	0.035	0.000	0.000	0.000	0.000
106	B	106	PHE	0	-0.021	0.000	18.344	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.938	0.963	23.248	-0.054	-0.054	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.020	0.019	17.889	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	109	PRO	0	0.039	0.023	21.958	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	ASN	0	-0.036	-0.021	21.313	0.036	0.036	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.841	0.896	19.241	-0.173	-0.173	0.000	0.000	0.000	0.000
112	B	112	LEU	0	-0.009	0.000	16.832	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.044	-0.010	21.489	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.049	-0.019	17.321	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.879	-0.947	22.027	0.102	0.102	0.000	0.000	0.000	0.000
116	B	116	ALA	0	-0.045	-0.040	21.452	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	117	ILE	0	-0.026	0.008	15.536	0.027	0.027	0.000	0.000	0.000	0.000
118	B	118	ASN	0	-0.026	-0.029	16.439	-0.035	-0.035	0.000	0.000	0.000	0.000
119	B	119	TYR	0	0.006	0.014	6.195	0.067	0.067	0.000	0.000	0.000	0.000
120	B	120	MET	0	0.029	0.007	10.110	-0.043	-0.043	0.000	0.000	0.000	0.000
121	B	121	ALA	0	-0.024	0.003	5.006	0.048	0.048	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.001	0.006	6.150	0.006	0.006	0.000	0.000	0.000	0.000
123	B	123	ASP	-1	-0.852	-0.936	2.543	-4.209	-3.086	2.146	-1.967	-1.303	-0.019
124	B	124	GLY	0	-0.027	-0.007	4.905	0.466	0.505	-0.001	-0.003	-0.034	0.000
125	B	125	ASP	-1	-0.771	-0.884	7.722	-0.530	-0.530	0.000	0.000	0.000	0.000
126	B	126	PHE	0	-0.026	-0.028	10.018	0.122	0.122	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.943	0.989	10.116	0.248	0.248	0.000	0.000	0.000	0.000
128	B	128	ILE	0	0.032	0.021	10.175	0.071	0.071	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.871	0.928	12.987	0.186	0.186	0.000	0.000	0.000	0.000
130	B	130	CME	0	-0.170	-0.099	16.518	0.015	0.015	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.031	0.019	14.066	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.000	-0.002	17.348	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.033	-0.019	17.203	0.010	0.010	0.000	0.000	0.000	0.000
134	B	134	ASP	-2	-1.647	-1.803	22.166	0.065	0.065	0.000	0.000	0.000	0.000
135	B	201	SO4	-2	-1.945	-1.970	14.358	-0.846	-0.846	0.000	0.000	0.000	0.000
136	B	202	2XT	0	0.001	0.037	26.349	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	323	HOH	0	-0.023	-0.012	3.475	0.728	1.071	0.052	-0.223	-0.172	-0.001
138	A	339	HOH	0	-0.026	-0.013	20.454	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	340	HOH	0	-0.028	-0.013	22.988	0.001	0.001	0.000	0.000	0.000	0.000
140	A	352	HOH	0	-0.054	-0.032	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	356	HOH	0	0.013	0.009	18.023	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	387	HOH	0	-0.054	-0.042	11.890	0.010	0.010	0.000	0.000	0.000	0.000
143	A	393	HOH	0	0.009	0.000	14.873	0.008	0.008	0.000	0.000	0.000	0.000
144	B	347	HOH	0	-0.055	-0.030	15.106	0.016	0.016	0.000	0.000	0.000	0.000
145	B	370	HOH	0	0.018	0.023	9.772	0.047	0.047	0.000	0.000	0.000	0.000
146	B	374	HOH	0	-0.024	-0.052	23.973	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	377	HOH	0	0.024	0.015	31.955	0.000	0.000	0.000	0.000	0.000	0.000
148	B	379	HOH	0	0.008	0.002	20.026	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	382	HOH	0	-0.008	-0.006	7.681	0.141	0.141	0.000	0.000	0.000	0.000
150	B	415	HOH	0	-0.011	-0.003	25.042	-0.003	-0.003	0.000	0.000	0.000	0.000

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