FMO DATABASE

FMODB ID: 8KR6Y

Calculation Name: 1BB8-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BB8

Chain ID: A

ChEMBL ID:

UniProt ID: P22886

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-446519.42364
FMO2-HF: Nuclear repulsion	417298.361715
FMO2-HF: Total energy	-29221.061925
FMO2-MP2: Total energy	-29307.645938

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-4.741	-2.466	0.001	-0.916	-1.361	0

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.028

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].
3	A	5	ARG	1	1.015	1.019	3.748	-7.755	-5.480	0.001	-0.916	-1.361
4	A	6	ARG	1	0.894	0.934	5.596	4.527	4.527	0.000	0.000	0.000
5	A	7	ASP	-1	-0.680	-0.818	9.321	0.747	0.747	0.000	0.000	0.000
6	A	8	ASN	0	-0.018	-0.022	12.548	-0.603	-0.603	0.000	0.000	0.000
7	A	9	ARG	1	0.804	0.906	15.177	-0.008	-0.008	0.000	0.000	0.000
8	A	10	GLY	0	0.066	0.027	13.405	-0.257	-0.257	0.000	0.000	0.000
9	A	11	ARG	1	0.784	0.875	12.740	-0.882	-0.882	0.000	0.000	0.000
10	A	12	ILE	0	-0.062	-0.038	6.682	-0.097	-0.097	0.000	0.000	0.000
11	A	13	LEU	0	-0.007	0.020	8.044	-0.123	-0.123	0.000	0.000	0.000
12	A	14	LYS	1	0.872	0.936	6.592	-0.995	-0.995	0.000	0.000	0.000
13	A	15	THR	0	0.044	0.020	5.459	0.417	0.417	0.000	0.000	0.000
14	A	16	GLY	0	0.072	0.042	7.038	-1.802	-1.802	0.000	0.000	0.000
15	A	17	GLU	-1	-0.871	-0.945	10.007	3.956	3.956	0.000	0.000	0.000
16	A	18	SER	0	-0.038	-0.018	10.028	0.730	0.730	0.000	0.000	0.000
17	A	19	GLN	0	0.005	-0.001	12.413	-0.650	-0.650	0.000	0.000	0.000
18	A	20	ARG	1	0.954	0.985	15.211	-2.093	-2.093	0.000	0.000	0.000
19	A	21	LYS	1	0.927	0.938	18.038	-1.096	-1.096	0.000	0.000	0.000
20	A	22	ASP	-1	-0.861	-0.906	20.171	0.894	0.894	0.000	0.000	0.000
21	A	23	GLY	0	0.002	0.001	19.489	-0.112	-0.112	0.000	0.000	0.000
22	A	24	ARG	1	0.917	0.967	19.178	-1.257	-1.257	0.000	0.000	0.000
23	A	25	TYR	0	0.005	-0.011	14.911	0.097	0.097	0.000	0.000	0.000
24	A	26	LEU	0	-0.059	-0.034	15.536	-0.250	-0.250	0.000	0.000	0.000
25	A	27	TYR	0	0.033	0.014	12.100	0.177	0.177	0.000	0.000	0.000
26	A	28	LYS	1	0.869	0.964	14.282	-4.051	-4.051	0.000	0.000	0.000
27	A	29	TYR	0	0.021	0.005	15.102	0.450	0.450	0.000	0.000	0.000
28	A	30	ILE	0	-0.025	-0.016	17.800	0.126	0.126	0.000	0.000	0.000
29	A	31	ASP	-1	-0.781	-0.892	20.386	1.730	1.730	0.000	0.000	0.000
30	A	32	SER	0	0.025	0.002	24.000	0.035	0.035	0.000	0.000	0.000
31	A	33	PHE	0	-0.067	-0.017	26.583	-0.127	-0.127	0.000	0.000	0.000
32	A	34	GLY	0	-0.019	0.002	23.827	-0.021	-0.021	0.000	0.000	0.000
33	A	35	GLU	-1	-0.926	-0.938	23.377	1.728	1.728	0.000	0.000	0.000
34	A	36	PRO	0	-0.075	-0.071	19.757	0.238	0.238	0.000	0.000	0.000
35	A	37	GLN	0	0.062	0.038	20.593	0.065	0.065	0.000	0.000	0.000
36	A	38	PHE	0	-0.037	-0.033	15.919	0.387	0.387	0.000	0.000	0.000
37	A	39	VAL	0	0.022	0.019	18.752	-0.285	-0.285	0.000	0.000	0.000
38	A	40	TYR	0	0.007	-0.008	18.893	0.266	0.266	0.000	0.000	0.000
39	A	41	SER	0	0.002	-0.081	20.061	-0.151	-0.151	0.000	0.000	0.000
40	A	42	TRP	0	-0.054	-0.040	20.585	0.090	0.090	0.000	0.000	0.000
41	A	43	LYS	1	0.865	0.954	20.535	-0.776	-0.776	0.000	0.000	0.000
42	A	44	LEU	0	-0.003	0.010	13.104	0.188	0.188	0.000	0.000	0.000
43	A	45	VAL	0	0.025	-0.014	16.814	0.122	0.122	0.000	0.000	0.000
44	A	46	ALA	0	0.080	0.066	19.286	-0.021	-0.021	0.000	0.000	0.000
45	A	47	THR	0	-0.004	-0.005	21.586	-0.021	-0.021	0.000	0.000	0.000
46	A	48	ASP	-1	-0.825	-0.879	19.288	0.429	0.429	0.000	0.000	0.000
47	A	49	ARG	1	0.950	0.957	22.778	-0.239	-0.239	0.000	0.000	0.000
48	A	50	VAL	0	0.002	0.021	24.641	0.023	0.023	0.000	0.000	0.000
49	A	51	PRO	0	-0.013	-0.020	24.975	-0.078	-0.078	0.000	0.000	0.000
50	A	52	ALA	0	0.045	0.020	27.834	0.013	0.013	0.000	0.000	0.000
51	A	53	GLY	0	0.022	0.009	31.643	0.026	0.026	0.000	0.000	0.000
52	A	54	LYS	1	0.859	0.944	27.756	-0.611	-0.611	0.000	0.000	0.000
53	A	55	ARG	1	0.991	0.993	30.742	-0.485	-0.485	0.000	0.000	0.000
54	A	56	ASP	-1	-0.936	-0.967	28.505	0.585	0.585	0.000	0.000	0.000
55	A	57	CYS	-1	-0.830	-0.794	24.507	1.222	1.222	0.000	0.000	0.000
56	A	58	ILE	0	0.078	0.037	23.892	-0.079	-0.079	0.000	0.000	0.000
57	A	59	SER	0	-0.016	-0.046	20.451	0.124	0.124	0.000	0.000	0.000
58	A	60	LEU	0	-0.012	-0.004	15.716	0.041	0.041	0.000	0.000	0.000
59	A	61	ARG	1	0.891	0.937	11.142	-2.049	-2.049	0.000	0.000	0.000
60	A	62	GLU	-1	-0.855	-0.930	18.227	0.722	0.722	0.000	0.000	0.000
61	A	63	LYS	1	0.907	0.926	21.021	-1.369	-1.369	0.000	0.000	0.000
62	A	64	ILE	0	-0.021	-0.014	16.449	0.048	0.048	0.000	0.000	0.000
63	A	65	ALA	0	-0.031	-0.014	19.808	0.031	0.031	0.000	0.000	0.000
64	A	66	GLU	-1	-0.891	-0.962	21.712	0.926	0.926	0.000	0.000	0.000
65	A	67	LEU	0	-0.014	-0.017	22.144	-0.006	-0.006	0.000	0.000	0.000
66	A	68	GLN	0	-0.037	-0.036	17.551	0.260	0.260	0.000	0.000	0.000
67	A	69	LYS	1	0.889	0.954	22.772	-1.049	-1.049	0.000	0.000	0.000
68	A	70	ASP	-1	-0.919	-0.916	25.583	0.892	0.892	0.000	0.000	0.000
69	A	71	ILE	0	-0.047	-0.048	25.690	-0.001	-0.001	0.000	0.000	0.000
70	A	72	HIS	0	-0.107	-0.081	23.674	0.221	0.221	0.000	0.000	0.000
71	A	73	ASP	-2	-1.848	-1.878	25.924	2.125	2.125	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)