FMO DATABASE

FMODB ID: 15Z4Z

Calculation Name: 2BWF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: formic acid

Ligand 3-letter code: FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BWF

Chain ID: A

ChEMBL ID:

UniProt ID: P48510

Base Structure: X-ray

Registration Date: 2025-10-03

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-494162.72495
FMO2-HF: Nuclear repulsion	464283.272028
FMO2-HF: Total energy	-29879.452923
FMO2-MP2: Total energy	-29968.032947

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:LEU)

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

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.
-32.055	-30.55	0.016	-0.66	-0.861	-0.002

Interaction energy analysis for fragmet #1(A:-1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.889

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	1	MET	0	-0.009	-0.004	3.501	-0.192	1.313	0.016	-0.660	-0.861	-0.002
4	A	2	SER	0	-0.023	-0.032	6.238	3.451	3.451	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.012	0.023	8.611	0.068	0.068	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.044	-0.042	12.088	1.556	1.556	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.022	-0.016	14.307	0.813	0.813	0.000	0.000	0.000	0.000
8	A	6	HIS	0	0.032	0.028	17.682	1.233	1.233	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.015	-0.012	20.291	0.314	0.314	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.940	0.963	23.602	11.750	11.750	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.041	-0.043	27.285	0.116	0.116	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.002	0.009	30.575	0.189	0.189	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.043	-0.032	32.472	0.020	0.020	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.889	-0.920	29.571	-9.673	-9.673	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.840	0.890	22.685	12.596	12.596	0.000	0.000	0.000	0.000
16	A	14	TRP	0	0.039	0.019	23.359	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.902	-0.945	17.571	-15.608	-15.608	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.009	0.002	16.862	0.081	0.081	0.000	0.000	0.000	0.000
19	A	17	ASN	0	0.007	0.006	11.494	-0.503	-0.503	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.024	-0.010	12.524	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.068	0.049	9.617	-0.275	-0.275	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.024	0.011	9.841	2.268	2.268	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.832	-0.928	9.851	-29.157	-29.157	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.053	-0.018	13.015	1.217	1.217	0.000	0.000	0.000	0.000
25	A	23	THR	0	0.020	0.001	15.186	0.745	0.745	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.007	-0.008	18.908	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.010	0.012	21.345	0.324	0.324	0.000	0.000	0.000	0.000
28	A	26	GLN	0	0.029	-0.008	16.971	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	27	PHE	0	-0.013	-0.002	18.039	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.855	0.911	18.941	12.094	12.094	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.856	-0.910	20.240	-14.371	-14.371	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.032	-0.012	17.054	0.213	0.213	0.000	0.000	0.000	0.000
33	A	31	ILE	0	-0.027	-0.015	18.977	0.328	0.328	0.000	0.000	0.000	0.000
34	A	32	ASN	0	0.002	0.004	21.852	0.771	0.771	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.902	0.947	16.798	17.110	17.110	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.017	0.003	20.485	0.088	0.088	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.037	-0.030	22.411	0.356	0.356	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.011	0.018	25.957	0.452	0.452	0.000	0.000	0.000	0.000
39	A	37	ILE	0	-0.061	-0.026	27.588	0.472	0.472	0.000	0.000	0.000	0.000
40	A	38	PRO	0	0.043	0.026	27.618	-0.448	-0.448	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.040	0.015	24.734	0.144	0.144	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.004	-0.001	27.385	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.032	-0.023	30.727	0.166	0.166	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.024	-0.028	24.625	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.958	0.987	28.662	8.995	8.995	0.000	0.000	0.000	0.000
46	A	44	LEU	0	0.041	0.022	23.015	0.139	0.139	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.038	-0.028	27.022	0.211	0.211	0.000	0.000	0.000	0.000
48	A	46	TYR	0	0.023	-0.014	21.873	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.014	0.000	25.761	0.338	0.338	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.005	0.003	27.631	0.161	0.161	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.934	0.975	26.314	12.171	12.171	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.002	-0.004	28.314	-0.225	-0.225	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.076	-0.026	22.797	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.955	0.964	25.817	11.205	11.205	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.789	-0.888	24.433	-12.557	-12.557	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.877	-0.936	23.365	-12.767	-12.767	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.076	-0.027	22.339	-0.605	-0.605	0.000	0.000	0.000	0.000
58	A	56	THR	0	0.049	0.022	16.753	0.178	0.178	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.006	0.013	15.734	0.991	0.991	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.932	-0.974	13.638	-21.829	-21.829	0.000	0.000	0.000	0.000
61	A	59	SER	0	-0.071	-0.039	16.933	1.004	1.004	0.000	0.000	0.000	0.000
62	A	60	TYR	0	-0.029	-0.024	20.479	1.137	1.137	0.000	0.000	0.000	0.000
63	A	61	HIS	0	-0.030	-0.023	19.066	1.009	1.009	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.030	0.009	17.405	0.272	0.272	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.033	-0.022	15.895	-1.753	-1.753	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.799	-0.912	12.969	-21.201	-21.201	0.000	0.000	0.000	0.000
67	A	65	GLY	0	0.003	0.010	14.956	0.991	0.991	0.000	0.000	0.000	0.000
68	A	66	HIS	0	-0.019	0.017	17.598	1.320	1.320	0.000	0.000	0.000	0.000
69	A	67	SER	0	-0.019	-0.012	20.031	0.078	0.078	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.008	0.004	21.146	0.229	0.229	0.000	0.000	0.000	0.000
71	A	69	HIS	0	-0.025	-0.005	23.803	0.186	0.186	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.019	0.012	26.277	-0.196	-0.196	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.021	-0.001	28.319	0.350	0.350	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.987	0.997	31.439	8.920	8.920	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.047	-0.023	33.198	0.235	0.235	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.011	-0.010	34.870	-0.163	-0.163	0.000	0.000	0.000	0.000
77	A	75	PRO	-1	-0.904	-0.935	34.455	-8.842	-8.842	0.000	0.000	0.000	0.000

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