FMO DATABASE

FMODB ID: VN4Q1

Calculation Name: 1BOR-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BOR

Chain ID: A

ChEMBL ID:

UniProt ID: P29590

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-289673.265776
FMO2-HF: Nuclear repulsion	266171.835384
FMO2-HF: Total energy	-23501.430393
FMO2-MP2: Total energy	-23562.526297

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:GLU)

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

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.
-19.436	-17.703	-0.012	-0.73	-0.992	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.124 / q_NPA : -0.079

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	GLU	-1	-0.912	-0.967	3.728	-14.325	-13.037	-0.012	-0.554	-0.722	0.000
4	A	4	PHE	0	-0.067	-0.019	4.568	1.725	1.935	-0.001	-0.018	-0.191	0.000
5	A	5	GLN	0	0.036	0.012	3.620	-6.105	-5.870	0.001	-0.158	-0.079	-0.001
6	A	6	PHE	0	-0.058	-0.045	5.882	2.715	2.715	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.025	0.011	9.470	-0.280	-0.280	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.939	0.983	12.233	2.054	2.054	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.110	0.001	15.401	0.158	0.158	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.127	0.063	15.538	-0.110	-0.110	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.056	0.016	17.003	0.093	0.093	0.000	0.000	0.000	0.000
12	A	12	CYS	0	0.013	-0.004	20.200	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.035	-0.037	16.939	-0.225	-0.225	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.008	-0.007	19.052	0.085	0.085	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.937	-0.980	18.679	-1.054	-1.054	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.002	0.002	15.918	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.008	1.011	17.486	1.322	1.322	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.098	-0.039	16.254	0.154	0.154	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.062	0.034	16.652	-0.245	-0.245	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.660	0.803	15.280	2.888	2.888	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.023	-0.016	13.350	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.035	0.013	8.798	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.037	-0.002	8.054	-1.339	-1.339	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.010	-0.011	8.386	-0.743	-0.743	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.029	0.015	8.078	0.833	0.833	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.059	-0.026	9.558	1.429	1.429	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.061	0.042	11.983	0.285	0.285	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.030	-0.014	12.506	0.230	0.230	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.010	-0.036	15.532	0.259	0.259	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.002	0.006	19.381	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.016	-0.024	21.876	0.145	0.145	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.071	-0.037	20.916	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.071	-0.016	15.652	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.783	-0.896	19.593	-1.458	-1.458	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.020	-0.011	16.212	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.041	-0.036	17.221	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.041	-0.023	17.287	0.210	0.210	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.088	-0.032	12.768	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.056	0.051	8.419	0.344	0.344	0.000	0.000	0.000	0.000
40	A	40	CYS	0	0.014	0.003	11.485	-0.531	-0.531	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.013	0.012	14.081	0.388	0.388	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.000	-0.003	17.399	0.099	0.099	0.000	0.000	0.000	0.000
43	A	43	CYS	-1	-0.657	-0.750	16.082	-3.070	-3.070	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.069	-0.033	18.516	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.007	20.824	0.160	0.160	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.025	-0.013	18.167	0.103	0.103	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.038	0.007	18.209	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.015	-0.012	20.350	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	-0.011	19.711	0.097	0.097	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.048	0.024	16.929	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	-0.030	13.603	0.114	0.114	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.921	-0.954	11.307	-3.939	-3.939	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.074	-0.032	11.911	-0.485	-0.485	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.025	-0.016	12.920	0.281	0.281	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.053	-0.029	15.895	0.268	0.268	0.000	0.000	0.000	0.000
56	A	56	LEU	-1	-0.938	-0.953	18.539	-1.301	-1.301	0.000	0.000	0.000	0.000

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