FMO DATABASE

FMODB ID: N7VRQ

Calculation Name: 2NS0-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol | 1,2-ethanediol

Ligand 3-letter code: GOL | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S2K3

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-551806.237884
FMO2-HF: Nuclear repulsion	518529.095387
FMO2-HF: Total energy	-33277.142497
FMO2-MP2: Total energy	-33372.304778

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(A:1:MET)

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

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.
-94.179	-89.052	0.163	-2.735	-2.553	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.898

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	A	3	VAL	0	0.046	0.049	2.897	7.287	10.190	0.005	-1.327	-1.580	-0.006
4	A	4	SER	0	-0.115	-0.092	3.038	-21.321	-19.176	0.159	-1.407	-0.897	-0.013
5	A	5	ASP	-1	-0.806	-0.915	5.024	-34.333	-34.254	-0.001	-0.001	-0.076	0.000
6	A	6	ARG	1	0.990	0.983	7.717	27.063	27.063	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.791	-0.858	7.041	-38.542	-38.542	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	0.000	6.450	2.549	2.549	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.845	-0.913	10.250	-21.936	-21.936	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.926	-0.956	13.002	-16.734	-16.734	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.078	-0.014	12.777	1.979	1.979	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.016	-0.020	13.635	1.400	1.400	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.852	0.901	15.972	18.702	18.702	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.050	0.026	17.875	0.947	0.947	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.051	-0.037	16.592	0.852	0.852	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.077	-0.042	20.066	0.712	0.712	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.947	-0.961	22.180	-12.130	-12.130	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.017	0.003	23.280	0.557	0.557	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.782	0.894	22.266	14.001	14.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.033	0.019	26.585	0.143	0.143	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.765	-0.883	29.008	-10.277	-10.277	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.057	-0.035	29.748	0.239	0.239	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.047	0.002	27.452	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.021	0.008	23.996	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.002	0.012	17.811	0.237	0.237	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.108	-0.053	19.333	0.264	0.264	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.100	0.023	14.308	-0.361	-0.361	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.034	-0.024	14.281	-1.013	-1.013	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.798	-0.897	16.188	-15.248	-15.248	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.041	0.007	12.012	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.007	0.001	11.106	-1.019	-1.019	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.912	0.947	11.959	15.833	15.833	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.022	0.021	14.736	0.351	0.351	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.014	-0.001	8.970	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.010	-0.005	9.072	-1.549	-1.549	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.020	-0.006	11.236	0.583	0.583	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.938	-0.973	13.039	-19.012	-19.012	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.946	-0.983	9.767	-25.707	-25.707	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.030	0.017	9.908	-1.938	-1.938	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.919	0.949	11.180	17.394	17.394	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.003	0.000	6.722	0.465	0.465	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.015	0.013	5.259	-3.138	-3.138	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.077	-0.024	8.345	1.870	1.870	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.852	-0.936	10.486	-20.485	-20.485	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.023	0.005	6.089	0.699	0.699	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.005	0.014	8.308	1.047	1.047	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.794	0.886	11.039	19.849	19.849	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.884	-0.952	10.212	-21.586	-21.586	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.027	-0.004	10.382	1.296	1.296	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.002	-0.017	12.250	1.529	1.529	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	-0.012	15.139	1.291	1.291	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.797	0.884	9.368	29.563	29.563	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.003	-0.002	15.793	0.873	0.873	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.030	-0.003	18.183	0.941	0.941	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.841	-0.893	18.686	-15.707	-15.707	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.045	-0.020	19.987	0.594	0.594	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.008	0.012	21.840	0.491	0.491	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.815	-0.858	20.481	-15.319	-15.319	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.045	-0.027	18.936	0.220	0.220	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.781	-0.861	22.295	-11.177	-11.177	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.013	-0.012	18.999	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.001	-0.002	22.358	0.700	0.700	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.070	-0.068	23.776	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.905	0.942	26.184	11.079	11.079	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.032	0.027	29.045	0.353	0.353	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.015	0.024	29.675	0.095	0.095	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.052	0.017	25.971	-0.389	-0.389	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.078	-0.041	22.722	0.249	0.249	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.697	-0.826	19.605	-16.251	-16.251	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.033	-0.012	16.673	0.213	0.213	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.745	0.846	14.962	17.324	17.324	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.010	-0.010	17.428	0.192	0.192	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.038	-0.005	20.791	0.567	0.567	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.993	0.997	20.467	12.105	12.105	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.006	0.010	20.922	0.569	0.569	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.018	-0.020	20.990	-0.506	-0.506	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.019	0.030	17.414	0.527	0.527	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.813	0.910	21.278	12.910	12.910	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.041	0.017	16.788	0.133	0.133	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.861	0.902	21.308	11.338	11.338	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.082	0.037	21.684	-0.537	-0.537	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.046	-0.045	24.964	0.309	0.309	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.811	0.891	26.945	10.129	10.129	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.055	-0.022	30.678	0.205	0.205	0.000	0.000	0.000	0.000
85	A	85	ASP	-2	-1.879	-1.915	32.803	-17.798	-17.798	0.000	0.000	0.000	0.000

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