FMO DATABASE

FMODB ID: 2G11R

Calculation Name: 2BN8-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BN8

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE60

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-398990.060554
FMO2-HF: Nuclear repulsion	371651.673547
FMO2-HF: Total energy	-27338.387007
FMO2-MP2: Total energy	-27417.412389

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:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
-34.043	-29.776	1.965	-2.503	-3.73	0.003

Interaction energy analysis for fragmet #1(A:21:SER)

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 : 0.922

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	23	VAL	0	-0.025	0.004	2.112	1.886	5.654	1.964	-2.344	-3.388	0.003
4	A	24	PRO	0	0.072	0.058	4.421	3.550	3.815	0.002	-0.078	-0.189	0.000
39	A	59	SER	0	-0.038	-0.012	3.812	-10.719	-10.485	-0.001	-0.081	-0.153	0.000
5	A	25	ARG	1	0.840	0.909	7.859	31.259	31.259	0.000	0.000	0.000	0.000
6	A	26	THR	0	-0.105	-0.061	9.903	3.213	3.213	0.000	0.000	0.000	0.000
7	A	27	GLU	-1	-0.824	-0.909	12.314	-24.184	-24.184	0.000	0.000	0.000	0.000
8	A	28	PRO	0	-0.010	0.005	13.948	1.243	1.243	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.035	0.038	17.103	0.450	0.450	0.000	0.000	0.000	0.000
10	A	30	PRO	0	0.017	-0.009	20.649	0.198	0.198	0.000	0.000	0.000	0.000
11	A	31	PRO	0	-0.027	-0.010	23.649	0.242	0.242	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.859	-0.931	22.065	-13.781	-13.781	0.000	0.000	0.000	0.000
13	A	33	HIS	0	-0.044	-0.008	18.895	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.072	0.015	16.102	-0.885	-0.885	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.007	0.024	18.008	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.954	0.979	18.091	16.163	16.163	0.000	0.000	0.000	0.000
17	A	37	MET	0	-0.042	-0.032	20.566	0.361	0.361	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.907	-0.938	24.325	-11.140	-11.140	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.006	-0.001	22.005	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	40	PHE	0	0.051	0.023	22.075	0.013	0.013	0.000	0.000	0.000	0.000
21	A	41	ARG	1	0.842	0.886	15.700	16.575	16.575	0.000	0.000	0.000	0.000
22	A	42	ASP	-1	-0.799	-0.882	15.149	-19.049	-19.049	0.000	0.000	0.000	0.000
23	A	43	VAL	0	-0.042	-0.013	16.358	-0.601	-0.601	0.000	0.000	0.000	0.000
24	A	44	TRP	0	-0.013	-0.012	14.783	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	45	MET	0	-0.026	-0.011	19.209	0.191	0.191	0.000	0.000	0.000	0.000
26	A	46	LEU	0	0.001	-0.008	16.601	-0.382	-0.382	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.900	0.924	20.848	13.952	13.952	0.000	0.000	0.000	0.000
28	A	48	GLY	0	0.013	0.012	23.441	0.472	0.472	0.000	0.000	0.000	0.000
29	A	49	LYS	1	0.894	0.965	23.508	12.316	12.316	0.000	0.000	0.000	0.000
30	A	50	TYR	0	0.049	0.018	22.110	-0.572	-0.572	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.048	-0.020	16.222	0.053	0.053	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.032	0.023	16.416	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	53	PHE	0	-0.024	-0.027	11.071	-0.406	-0.406	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.018	0.002	10.442	-0.884	-0.884	0.000	0.000	0.000	0.000
35	A	55	LEU	0	-0.022	-0.009	8.336	0.831	0.831	0.000	0.000	0.000	0.000
36	A	56	MET	0	0.048	0.058	10.270	-1.394	-1.394	0.000	0.000	0.000	0.000
37	A	57	GLY	0	0.015	-0.008	9.470	0.562	0.562	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.962	-0.960	4.900	-41.747	-41.747	0.000	0.000	0.000	0.000
40	A	60	PHE	0	-0.006	-0.013	4.929	2.396	2.396	0.000	0.000	0.000	0.000
41	A	61	LEU	0	0.000	0.025	8.128	-0.737	-0.737	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.946	0.961	10.972	19.228	19.228	0.000	0.000	0.000	0.000
43	A	63	SER	0	0.044	0.041	13.951	0.532	0.532	0.000	0.000	0.000	0.000
44	A	64	PRO	0	0.002	-0.011	17.472	-0.264	-0.264	0.000	0.000	0.000	0.000
45	A	65	ALA	0	-0.067	-0.028	19.978	0.574	0.574	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.061	0.034	21.000	0.617	0.617	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.001	-0.012	24.519	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	68	VAL	0	0.020	0.013	26.810	0.267	0.267	0.000	0.000	0.000	0.000
49	A	69	PRO	0	0.018	0.004	24.292	-0.363	-0.363	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.834	-0.924	23.613	-10.806	-10.806	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.018	-0.011	24.636	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	72	ALA	0	-0.017	-0.004	20.183	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	73	GLN	0	0.000	-0.010	19.950	-0.296	-0.296	0.000	0.000	0.000	0.000
54	A	74	ARG	1	0.894	0.957	20.572	10.311	10.311	0.000	0.000	0.000	0.000
55	A	75	TRP	0	0.081	0.045	14.994	-0.375	-0.375	0.000	0.000	0.000	0.000
56	A	76	ALA	0	0.016	0.005	16.463	-0.451	-0.451	0.000	0.000	0.000	0.000
57	A	77	ASN	0	-0.066	-0.052	16.785	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	78	GLN	0	0.025	0.005	19.059	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	79	ILE	0	0.004	0.009	14.859	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.850	0.911	13.910	18.389	18.389	0.000	0.000	0.000	0.000
61	A	81	GLN	0	-0.101	-0.051	15.457	-0.599	-0.599	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.872	-0.925	18.469	-12.793	-12.793	0.000	0.000	0.000	0.000
63	A	83	GLY	0	-0.024	-0.002	16.184	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-1.023	-1.021	16.938	-15.106	-15.106	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.015	-0.012	18.397	0.503	0.503	0.000	0.000	0.000	0.000
66	A	86	THR	0	-0.080	-0.048	21.792	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	87	GLU	-2	-1.861	-1.914	23.658	-21.303	-21.303	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)