FMO DATABASE

FMODB ID: M819Z

Calculation Name: 5OW2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citrate anion | 1,2-ethanediol

Ligand 3-letter code: FLC | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5OW2

Chain ID: A

ChEMBL ID:

UniProt ID: P27395

Base Structure: X-ray

Registration Date: 2025-10-04

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-407730.843642
FMO2-HF: Nuclear repulsion	379908.743378
FMO2-HF: Total energy	-27822.100264
FMO2-MP2: Total energy	-27904.500544

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
159.763	161.541	0.021	-0.776	-1.023	-0.002

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.941

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	A	28	VAL	0	0.042	0.009	3.380	-1.155	0.525	0.022	-0.768	-0.934	-0.002
7	A	32	ARG	1	0.980	1.001	4.642	37.740	37.838	-0.001	-0.008	-0.089	0.000
4	A	29	GLY	0	0.054	0.025	5.994	2.774	2.774	0.000	0.000	0.000	0.000
5	A	30	VAL	0	0.082	0.021	9.531	-0.899	-0.899	0.000	0.000	0.000	0.000
6	A	31	LYS	1	1.004	1.008	8.347	30.193	30.193	0.000	0.000	0.000	0.000
8	A	33	VAL	0	-0.014	0.009	7.700	1.394	1.394	0.000	0.000	0.000	0.000
9	A	34	VAL	0	0.039	0.010	11.294	1.002	1.002	0.000	0.000	0.000	0.000
10	A	35	MET	0	0.043	0.020	8.024	1.632	1.632	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.047	-0.030	9.417	0.821	0.821	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.010	0.002	11.641	1.425	1.425	0.000	0.000	0.000	0.000
13	A	38	LEU	0	0.000	0.012	13.434	1.298	1.298	0.000	0.000	0.000	0.000
14	A	39	ASP	-1	-0.799	-0.865	11.148	-22.349	-22.349	0.000	0.000	0.000	0.000
15	A	40	GLY	0	-0.014	-0.009	14.621	0.646	0.646	0.000	0.000	0.000	0.000
16	A	41	ARG	1	0.835	0.912	9.905	24.239	24.239	0.000	0.000	0.000	0.000
17	A	42	GLY	0	0.059	0.017	14.663	-0.876	-0.876	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.041	0.017	16.599	0.870	0.870	0.000	0.000	0.000	0.000
19	A	44	VAL	0	0.058	0.031	19.839	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.835	0.906	22.933	11.615	11.615	0.000	0.000	0.000	0.000
21	A	46	PHE	0	0.043	0.002	16.816	0.080	0.080	0.000	0.000	0.000	0.000
22	A	47	VAL	0	0.021	0.018	19.908	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	48	LEU	0	-0.020	-0.006	21.353	0.193	0.193	0.000	0.000	0.000	0.000
24	A	49	ALA	0	0.036	0.025	21.983	0.214	0.214	0.000	0.000	0.000	0.000
25	A	50	LEU	0	0.009	0.020	17.385	0.137	0.137	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.012	0.004	21.460	0.105	0.105	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.085	-0.052	24.579	0.424	0.424	0.000	0.000	0.000	0.000
28	A	53	PHE	0	0.048	0.025	20.476	0.237	0.237	0.000	0.000	0.000	0.000
29	A	54	PHE	0	0.017	0.007	19.135	0.020	0.020	0.000	0.000	0.000	0.000
30	A	55	LYS	1	0.916	0.961	24.733	9.906	9.906	0.000	0.000	0.000	0.000
31	A	56	PHE	0	-0.030	-0.029	27.004	0.441	0.441	0.000	0.000	0.000	0.000
32	A	57	THR	0	-0.005	-0.013	23.837	0.134	0.134	0.000	0.000	0.000	0.000
33	A	58	ALA	0	-0.015	0.007	26.933	0.099	0.099	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.008	0.020	21.831	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.011	-0.003	23.813	0.144	0.144	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.013	0.003	21.771	-0.638	-0.638	0.000	0.000	0.000	0.000
37	A	62	THR	0	-0.011	-0.037	17.049	0.510	0.510	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.995	0.979	20.503	12.866	12.866	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.029	0.032	17.995	0.498	0.498	0.000	0.000	0.000	0.000
40	A	65	LEU	0	0.006	0.014	19.212	0.366	0.366	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.017	0.000	20.911	0.592	0.592	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.013	-0.003	23.390	0.527	0.527	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.806	0.886	19.066	14.678	14.678	0.000	0.000	0.000	0.000
44	A	69	TRP	0	-0.005	-0.009	23.441	0.266	0.266	0.000	0.000	0.000	0.000
45	A	70	LYS	1	0.915	0.947	25.981	10.612	10.612	0.000	0.000	0.000	0.000
46	A	71	ALA	0	0.026	0.034	26.144	0.336	0.336	0.000	0.000	0.000	0.000
47	A	72	VAL	0	-0.069	-0.026	26.019	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.819	-0.881	28.577	-8.668	-8.668	0.000	0.000	0.000	0.000
49	A	74	LYS	1	1.013	0.985	31.920	7.807	7.807	0.000	0.000	0.000	0.000
50	A	75	SER	0	0.002	-0.020	34.368	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	76	VAL	0	0.001	-0.002	28.374	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	77	ALA	0	0.022	0.003	29.898	-0.210	-0.210	0.000	0.000	0.000	0.000
53	A	78	MET	0	-0.008	-0.002	30.937	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	79	LYS	1	0.991	1.011	30.396	9.841	9.841	0.000	0.000	0.000	0.000
55	A	80	HIS	0	0.003	0.014	27.040	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	81	LEU	0	0.042	0.037	28.957	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.029	-0.032	31.126	0.094	0.094	0.000	0.000	0.000	0.000
58	A	83	SER	0	-0.083	-0.042	30.043	0.033	0.033	0.000	0.000	0.000	0.000
59	A	84	PHE	0	0.071	0.020	25.491	0.001	0.001	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.962	0.989	30.110	8.426	8.426	0.000	0.000	0.000	0.000
61	A	86	ARG	1	0.968	0.992	33.639	9.007	9.007	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.836	-0.908	28.195	-10.908	-10.908	0.000	0.000	0.000	0.000
63	A	88	LEU	0	0.001	0.000	30.240	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.015	0.008	31.893	0.088	0.088	0.000	0.000	0.000	0.000
65	A	90	THR	0	0.010	-0.009	32.980	0.169	0.169	0.000	0.000	0.000	0.000
66	A	91	LEU	0	-0.031	-0.014	28.468	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.011	-0.009	32.401	0.008	0.008	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.881	-0.949	35.325	-7.935	-7.935	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.080	-0.037	33.331	0.139	0.139	0.000	0.000	0.000	0.000
70	A	95	VAL	0	-0.042	-0.025	32.786	0.016	0.016	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.046	-0.030	35.414	0.090	0.090	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.875	0.948	38.175	8.254	8.254	0.000	0.000	0.000	0.000
73	A	98	ARG	0	0.055	0.056	32.853	1.090	1.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)