FMO DATABASE

FMODB ID: 1V83Z

Calculation Name: 1BUN-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BUN

Chain ID: B

ChEMBL ID:

UniProt ID: P00617

Base Structure: X-ray

Registration Date: 2025-10-06

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-363599.043218
FMO2-HF: Nuclear repulsion	336932.640643
FMO2-HF: Total energy	-26666.402575
FMO2-MP2: Total energy	-26739.076119

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(B:1:ARG)

Summations of interaction energy for fragment #1(B:1:ARG)

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.
2.4719999999999	5.4559999999999	19.254	-9.467	-12.768	-0.109

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.758 / q_NPA : 1.864

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	ARG	1	0.833	0.896	3.479	46.156	48.417	0.017	-1.085	-1.193	-0.004
7	B	7	CYS	0	-0.078	-0.027	4.286	3.405	3.476	-0.002	-0.004	-0.064	0.000
53	B	55	CYS	0	-0.065	-0.024	2.697	-18.384	-17.335	2.747	-1.016	-2.780	0.001
54	B	56	GLU	-1	-0.869	-0.937	1.935	-135.304	-136.622	12.060	-5.234	-5.508	-0.076
55	B	58	LEU	0	-0.018	0.010	4.701	7.864	7.930	-0.001	0.000	-0.064	0.000
56	B	59	GLU	-1	-0.811	-0.869	5.088	-52.726	-52.675	-0.001	0.000	-0.050	0.000
57	B	60	TYR	0	-0.036	-0.015	2.014	-19.449	-18.645	4.434	-2.128	-3.109	-0.030
4	B	4	HIS	0	0.037	0.012	5.520	5.461	5.461	0.000	0.000	0.000	0.000
5	B	5	PRO	0	0.013	-0.002	7.860	2.433	2.433	0.000	0.000	0.000	0.000
6	B	6	ASP	-1	-0.771	-0.890	11.351	-35.443	-35.443	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.743	-0.853	11.472	-43.005	-43.005	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.860	0.937	14.420	38.203	38.203	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.013	0.012	16.662	-1.044	-1.044	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.025	0.014	17.314	-0.425	-0.425	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.807	-0.910	18.680	-24.677	-24.677	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.031	-0.031	21.079	-0.243	-0.243	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.921	0.977	23.638	22.794	22.794	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.008	-0.016	25.298	-0.746	-0.746	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.034	-0.002	22.775	0.699	0.699	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.008	0.017	24.108	-0.287	-0.287	0.000	0.000	0.000	0.000
18	B	18	THR	0	0.014	0.003	27.188	0.248	0.248	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.038	-0.019	24.861	-0.709	-0.709	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.020	0.002	20.453	0.392	0.392	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.936	0.971	20.593	24.717	24.717	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.008	0.011	16.262	-0.740	-0.740	0.000	0.000	0.000	0.000
23	B	23	PHE	0	0.016	0.001	12.975	1.359	1.359	0.000	0.000	0.000	0.000
24	B	24	TYR	0	0.048	0.041	13.332	-0.949	-0.949	0.000	0.000	0.000	0.000
25	B	25	TYR	0	-0.027	-0.076	9.652	-0.357	-0.357	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.931	0.965	12.046	30.862	30.862	0.000	0.000	0.000	0.000
27	B	27	PRO	0	0.107	0.053	13.730	0.107	0.107	0.000	0.000	0.000	0.000
28	B	28	SER	0	-0.013	-0.018	14.700	-0.046	-0.046	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.059	-0.028	16.090	1.632	1.632	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.832	0.924	11.356	43.166	43.166	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.950	0.983	11.837	29.717	29.717	0.000	0.000	0.000	0.000
32	B	32	CYS	0	0.007	0.038	6.591	-7.769	-7.769	0.000	0.000	0.000	0.000
33	B	33	VAL	0	0.000	-0.006	12.120	1.908	1.908	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.007	0.010	15.761	-0.689	-0.689	0.000	0.000	0.000	0.000
35	B	35	PHE	0	-0.036	-0.030	16.672	1.062	1.062	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.981	0.987	20.263	21.172	21.172	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.009	0.005	19.264	-0.075	-0.075	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.079	0.022	21.607	0.491	0.491	0.000	0.000	0.000	0.000
39	B	39	GLY	0	0.027	0.010	21.871	0.789	0.789	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.047	-0.013	17.529	-1.454	-1.454	0.000	0.000	0.000	0.000
41	B	42	GLY	0	0.067	0.028	20.016	-0.427	-0.427	0.000	0.000	0.000	0.000
42	B	43	ASN	0	-0.065	-0.035	16.566	-1.539	-1.539	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.033	0.001	13.525	0.809	0.809	0.000	0.000	0.000	0.000
44	B	45	ASN	0	-0.051	-0.004	12.576	-4.712	-4.712	0.000	0.000	0.000	0.000
45	B	46	HIS	1	0.855	0.916	13.156	38.141	38.141	0.000	0.000	0.000	0.000
46	B	47	PHE	0	0.006	0.005	8.654	-0.499	-0.499	0.000	0.000	0.000	0.000
47	B	48	LYS	1	1.003	0.980	11.936	44.676	44.676	0.000	0.000	0.000	0.000
48	B	49	SER	0	0.024	0.009	12.102	1.320	1.320	0.000	0.000	0.000	0.000
49	B	50	ASP	-1	-0.789	-0.880	11.344	-45.452	-45.452	0.000	0.000	0.000	0.000
50	B	51	HIS	0	0.042	0.017	7.591	-3.987	-3.987	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.003	0.005	6.857	-6.093	-6.093	0.000	0.000	0.000	0.000
52	B	54	ARG	1	0.875	0.914	6.091	43.093	43.093	0.000	0.000	0.000	0.000
58	B	61	ARG	0	0.069	0.047	7.813	-2.974	-2.974	0.000	0.000	0.000	0.000

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