FMO DATABASE

FMODB ID: G7JL1

Calculation Name: 3SZI-F-Xray547

Preferred Name:

Target Type:

Ligand Name: formic acid

Ligand 3-letter code: FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3SZI

Chain ID: F

ChEMBL ID:

UniProt ID: Q12QS6

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-891446.443811
FMO2-HF: Nuclear repulsion	847020.618581
FMO2-HF: Total energy	-44425.82523
FMO2-MP2: Total energy	-44555.521279

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(F:5:GLN)

Summations of interaction energy for fragment #1(F:5:GLN)

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.
-62.033	-53.045	28.856	-14.245	-23.596	-0.092

Interaction energy analysis for fragmet #1(F:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.897

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	F	7	LEU	0	-0.011	-0.006	2.876	-2.904	-0.305	0.270	-1.284	-1.585	-0.008
4	F	8	THR	0	-0.014	-0.003	4.608	1.991	2.222	-0.001	-0.013	-0.217	0.000
7	F	11	SER	0	0.007	0.013	2.627	-3.789	-3.016	1.219	-0.657	-1.335	0.006
8	F	12	ALA	0	0.028	0.018	2.676	1.971	2.913	0.234	-0.424	-0.752	0.001
9	F	13	TRP	0	-0.025	-0.019	2.010	-29.039	-28.834	15.305	-5.606	-9.904	-0.068
10	F	14	VAL	0	0.016	0.019	4.442	4.118	4.190	-0.001	-0.021	-0.050	0.000
79	F	84	TYR	0	-0.019	-0.022	3.286	4.782	5.774	0.002	-0.484	-0.511	0.000
81	F	86	ASN	0	0.015	0.007	3.419	-2.592	-2.350	0.002	-0.100	-0.144	-0.001
85	F	90	GLN	0	-0.051	-0.028	3.783	-15.266	-14.902	0.002	-0.112	-0.253	-0.001
86	F	91	GLY	0	0.056	0.032	2.802	3.280	4.042	0.047	-0.370	-0.439	-0.002
87	F	92	LYS	1	0.893	0.933	3.706	35.204	35.480	0.000	-0.025	-0.250	0.000
114	F	119	GLN	0	0.025	0.019	2.016	-30.416	-30.292	11.576	-4.977	-6.723	-0.021
115	F	120	THR	0	-0.070	-0.041	2.457	6.363	6.971	0.155	0.104	-0.866	0.003
116	F	121	SER	0	-0.030	-0.019	3.626	-0.083	0.715	0.046	-0.276	-0.567	-0.001
5	F	9	ALA	0	-0.003	0.004	6.326	0.224	0.224	0.000	0.000	0.000	0.000
6	F	10	MET	0	-0.022	-0.005	6.844	-2.492	-2.492	0.000	0.000	0.000	0.000
11	F	15	ASN	0	-0.012	-0.002	7.859	-1.461	-1.461	0.000	0.000	0.000	0.000
12	F	16	GLN	0	0.008	-0.011	11.044	-0.138	-0.138	0.000	0.000	0.000	0.000
13	F	17	ASP	-1	-0.882	-0.933	14.272	-15.041	-15.041	0.000	0.000	0.000	0.000
14	F	18	GLY	0	0.006	0.009	12.381	0.634	0.634	0.000	0.000	0.000	0.000
15	F	19	SER	0	0.034	0.025	12.615	0.364	0.364	0.000	0.000	0.000	0.000
16	F	20	THR	0	-0.070	-0.034	7.899	-2.149	-2.149	0.000	0.000	0.000	0.000
17	F	21	LEU	0	-0.010	0.014	7.470	1.862	1.862	0.000	0.000	0.000	0.000
18	F	22	TYR	0	0.040	0.003	6.323	-3.052	-3.052	0.000	0.000	0.000	0.000
19	F	23	ILE	0	-0.016	-0.004	5.554	2.915	2.915	0.000	0.000	0.000	0.000
20	F	24	ASN	0	0.001	-0.008	8.200	-0.735	-0.735	0.000	0.000	0.000	0.000
21	F	25	SER	0	-0.022	-0.022	11.012	-0.499	-0.499	0.000	0.000	0.000	0.000
22	F	26	ILE	0	0.045	0.022	8.357	-0.331	-0.331	0.000	0.000	0.000	0.000
23	F	27	ASN	0	0.015	0.020	12.451	-0.232	-0.232	0.000	0.000	0.000	0.000
24	F	28	ALA	0	0.021	-0.004	15.377	-0.682	-0.682	0.000	0.000	0.000	0.000
25	F	29	GLN	0	-0.035	-0.017	17.534	-0.082	-0.082	0.000	0.000	0.000	0.000
26	F	30	GLY	0	0.042	0.031	14.482	0.195	0.195	0.000	0.000	0.000	0.000
27	F	31	GLU	-1	-0.956	-0.971	14.776	-15.151	-15.151	0.000	0.000	0.000	0.000
28	F	32	LEU	0	-0.036	-0.017	9.436	-0.685	-0.685	0.000	0.000	0.000	0.000
29	F	33	THR	0	0.001	-0.016	12.840	1.335	1.335	0.000	0.000	0.000	0.000
30	F	34	GLY	0	0.054	0.007	11.377	-1.757	-1.757	0.000	0.000	0.000	0.000
31	F	35	SER	0	-0.088	-0.032	11.252	1.903	1.903	0.000	0.000	0.000	0.000
32	F	36	TYR	0	0.044	0.024	11.035	-1.322	-1.322	0.000	0.000	0.000	0.000
33	F	37	ILE	0	-0.039	-0.006	12.310	1.061	1.061	0.000	0.000	0.000	0.000
34	F	38	ASN	0	0.021	0.005	13.479	-1.362	-1.362	0.000	0.000	0.000	0.000
35	F	39	ARG	1	0.860	0.911	11.696	17.557	17.557	0.000	0.000	0.000	0.000
36	F	40	ALA	0	0.049	0.050	17.248	0.227	0.227	0.000	0.000	0.000	0.000
37	F	41	ALA	0	0.022	0.005	18.965	0.561	0.561	0.000	0.000	0.000	0.000
38	F	42	GLY	0	-0.028	-0.018	22.549	-0.076	-0.076	0.000	0.000	0.000	0.000
39	F	43	PHE	0	-0.036	-0.007	21.257	0.265	0.265	0.000	0.000	0.000	0.000
40	F	44	ALA	0	0.025	0.024	23.337	0.026	0.026	0.000	0.000	0.000	0.000
41	F	45	CYS	0	-0.040	-0.024	21.343	-0.121	-0.121	0.000	0.000	0.000	0.000
42	F	46	GLN	0	0.014	-0.001	19.388	-0.863	-0.863	0.000	0.000	0.000	0.000
43	F	47	ASN	0	-0.061	-0.043	17.640	-0.152	-0.152	0.000	0.000	0.000	0.000
44	F	48	SER	0	0.010	0.024	18.639	0.075	0.075	0.000	0.000	0.000	0.000
45	F	49	PRO	0	-0.002	-0.001	15.740	-0.429	-0.429	0.000	0.000	0.000	0.000
46	F	50	TYR	0	-0.003	0.002	16.063	0.789	0.789	0.000	0.000	0.000	0.000
47	F	51	PRO	0	0.021	0.001	15.750	-0.958	-0.958	0.000	0.000	0.000	0.000
48	F	52	VAL	0	-0.027	0.012	12.392	0.216	0.216	0.000	0.000	0.000	0.000
49	F	53	ASN	0	0.001	0.003	15.247	-0.321	-0.321	0.000	0.000	0.000	0.000
50	F	54	GLY	0	0.048	0.004	14.228	-0.212	-0.212	0.000	0.000	0.000	0.000
51	F	55	TRP	0	-0.009	0.019	14.616	0.412	0.412	0.000	0.000	0.000	0.000
52	F	56	VAL	0	0.005	-0.004	9.859	-0.903	-0.903	0.000	0.000	0.000	0.000
53	F	57	PHE	0	-0.009	-0.001	13.004	0.920	0.920	0.000	0.000	0.000	0.000
54	F	58	GLY	0	0.007	-0.001	12.718	0.193	0.193	0.000	0.000	0.000	0.000
55	F	59	THR	0	0.006	0.000	9.992	-1.797	-1.797	0.000	0.000	0.000	0.000
56	F	60	ALA	0	0.021	0.022	11.263	-0.981	-0.981	0.000	0.000	0.000	0.000
57	F	61	ILE	0	0.012	-0.003	8.805	-0.507	-0.507	0.000	0.000	0.000	0.000
58	F	62	SER	0	-0.019	0.001	12.532	0.607	0.607	0.000	0.000	0.000	0.000
59	F	63	PHE	0	0.024	0.000	10.574	-0.609	-0.609	0.000	0.000	0.000	0.000
60	F	64	SER	0	0.018	0.017	14.244	0.646	0.646	0.000	0.000	0.000	0.000
61	F	65	THR	0	-0.008	-0.018	16.339	-0.159	-0.159	0.000	0.000	0.000	0.000
62	F	66	LYS	1	0.960	0.985	18.320	10.975	10.975	0.000	0.000	0.000	0.000
63	F	67	TRP	0	0.016	-0.003	16.707	-0.248	-0.248	0.000	0.000	0.000	0.000
64	F	68	LEU	0	-0.029	-0.037	22.501	0.584	0.584	0.000	0.000	0.000	0.000
65	F	69	ASN	0	0.022	0.013	20.284	0.235	0.235	0.000	0.000	0.000	0.000
66	F	70	SER	0	-0.040	-0.026	23.529	0.244	0.244	0.000	0.000	0.000	0.000
67	F	71	VAL	0	-0.026	-0.008	23.372	0.304	0.304	0.000	0.000	0.000	0.000
68	F	72	GLU	-1	-0.791	-0.893	24.134	-10.577	-10.577	0.000	0.000	0.000	0.000
69	F	73	SER	0	-0.012	-0.018	24.715	-0.418	-0.418	0.000	0.000	0.000	0.000
70	F	75	ASN	0	-0.019	0.018	26.525	0.038	0.038	0.000	0.000	0.000	0.000
71	F	76	SER	0	0.013	-0.004	25.114	0.041	0.041	0.000	0.000	0.000	0.000
72	F	77	ILE	0	-0.023	-0.012	21.814	-0.161	-0.161	0.000	0.000	0.000	0.000
73	F	78	THR	0	0.045	0.043	17.805	0.557	0.557	0.000	0.000	0.000	0.000
74	F	79	SER	0	-0.044	-0.023	17.976	-0.379	-0.379	0.000	0.000	0.000	0.000
75	F	80	TRP	0	0.005	-0.017	13.832	0.511	0.511	0.000	0.000	0.000	0.000
76	F	81	SER	0	-0.031	-0.031	15.449	0.021	0.021	0.000	0.000	0.000	0.000
77	F	82	GLY	0	0.002	-0.007	13.342	0.471	0.471	0.000	0.000	0.000	0.000
78	F	83	PHE	0	-0.026	-0.003	12.098	0.477	0.477	0.000	0.000	0.000	0.000
80	F	85	ILE	0	-0.049	-0.027	8.250	3.210	3.210	0.000	0.000	0.000	0.000
82	F	87	THR	0	-0.010	-0.007	6.527	7.117	7.117	0.000	0.000	0.000	0.000
83	F	88	GLY	0	0.019	0.025	8.416	-0.556	-0.556	0.000	0.000	0.000	0.000
84	F	89	GLY	0	-0.024	-0.016	5.742	1.577	1.577	0.000	0.000	0.000	0.000
88	F	93	ILE	0	0.027	0.018	5.246	0.173	0.173	0.000	0.000	0.000	0.000
89	F	94	SER	0	-0.032	-0.003	8.095	2.085	2.085	0.000	0.000	0.000	0.000
90	F	95	THR	0	-0.023	-0.040	11.249	0.570	0.570	0.000	0.000	0.000	0.000
91	F	96	LEU	0	0.037	0.021	13.973	0.678	0.678	0.000	0.000	0.000	0.000
92	F	97	TRP	0	-0.009	-0.015	16.223	0.035	0.035	0.000	0.000	0.000	0.000
93	F	98	GLN	0	-0.032	-0.029	18.577	0.978	0.978	0.000	0.000	0.000	0.000
94	F	99	LEU	0	0.008	0.015	21.190	-0.345	-0.345	0.000	0.000	0.000	0.000
95	F	100	VAL	0	-0.006	-0.001	23.297	0.446	0.446	0.000	0.000	0.000	0.000
96	F	101	VAL	0	0.043	0.017	26.330	-0.184	-0.184	0.000	0.000	0.000	0.000
97	F	102	ASN	0	-0.046	-0.021	28.915	0.262	0.262	0.000	0.000	0.000	0.000
98	F	103	GLY	0	0.036	0.011	31.129	0.127	0.127	0.000	0.000	0.000	0.000
99	F	104	SER	0	-0.068	-0.043	31.133	0.132	0.132	0.000	0.000	0.000	0.000
100	F	105	SER	0	-0.003	-0.002	33.718	0.014	0.014	0.000	0.000	0.000	0.000
101	F	106	SER	0	0.010	0.009	34.905	0.084	0.084	0.000	0.000	0.000	0.000
102	F	107	PRO	0	0.034	0.000	31.593	-0.184	-0.184	0.000	0.000	0.000	0.000
103	F	108	SER	0	-0.047	-0.027	30.887	-0.267	-0.267	0.000	0.000	0.000	0.000
104	F	109	GLN	0	0.037	0.014	31.587	-0.142	-0.142	0.000	0.000	0.000	0.000
105	F	110	ILE	0	-0.063	-0.012	25.864	-0.174	-0.174	0.000	0.000	0.000	0.000
106	F	111	LEU	0	0.032	0.024	25.250	-0.062	-0.062	0.000	0.000	0.000	0.000
107	F	112	LYS	1	0.924	0.948	22.849	11.080	11.080	0.000	0.000	0.000	0.000
108	F	113	GLY	0	0.034	0.024	20.723	0.398	0.398	0.000	0.000	0.000	0.000
109	F	114	GLN	0	-0.039	-0.016	17.199	0.136	0.136	0.000	0.000	0.000	0.000
110	F	115	ASP	-1	-0.774	-0.853	12.861	-17.605	-17.605	0.000	0.000	0.000	0.000
111	F	116	VAL	0	-0.029	-0.020	10.790	-0.909	-0.909	0.000	0.000	0.000	0.000
112	F	117	PHE	0	-0.001	0.002	7.110	0.309	0.309	0.000	0.000	0.000	0.000
113	F	118	SER	0	-0.015	-0.023	6.651	-4.132	-4.132	0.000	0.000	0.000	0.000
117	F	122	ALA	-1	-0.906	-0.935	5.856	-20.907	-20.907	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:5:GLN)