FMO DATABASE

FMODB ID: 9Q3R2

Calculation Name: 1SFK-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion | tetraethylene glycol | calcium ion | chloride ion

Ligand 3-letter code: PO4 | PG4 | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SFK

Chain ID: A

ChEMBL ID:

UniProt ID: P14335

Base Structure: X-ray

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

Total energy (hartree)

FMO2-HF: Electronic energy	-417689.311314
FMO2-HF: Nuclear repulsion	389451.228103
FMO2-HF: Total energy	-28238.083211
FMO2-MP2: Total energy	-28321.399247

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:24:LEU)

Summations of interaction energy for fragment #1(A:24: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.
177.688	182.686	3.932	-3.071	-5.858	-0.026

Interaction energy analysis for fragmet #1(A:24:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.959

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	26	LEU	0	0.088	0.046	1.850	3.531	5.265	3.623	-1.824	-3.532	-0.012
4	A	27	THR	0	0.010	-0.007	2.713	-5.342	-2.313	0.310	-1.205	-2.135	-0.014
5	A	28	GLY	0	-0.017	-0.003	4.431	7.036	7.271	-0.001	-0.042	-0.191	0.000
6	A	29	LEU	0	0.037	0.022	6.270	4.825	4.825	0.000	0.000	0.000	0.000
7	A	30	LYS	1	0.990	0.979	7.156	32.021	32.021	0.000	0.000	0.000	0.000
8	A	31	ARG	1	0.927	0.979	6.519	38.733	38.733	0.000	0.000	0.000	0.000
9	A	32	ALA	0	0.014	0.007	10.291	2.280	2.280	0.000	0.000	0.000	0.000
10	A	33	MET	0	0.020	0.007	11.998	1.238	1.238	0.000	0.000	0.000	0.000
11	A	34	LEU	0	0.017	0.002	11.912	1.276	1.276	0.000	0.000	0.000	0.000
12	A	35	SER	0	-0.047	-0.036	14.272	0.673	0.673	0.000	0.000	0.000	0.000
13	A	36	LEU	0	-0.010	0.002	16.092	0.857	0.857	0.000	0.000	0.000	0.000
14	A	37	ILE	0	0.002	0.024	17.091	0.905	0.905	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.803	-0.896	18.405	-15.588	-15.588	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.045	0.027	19.397	-0.434	-0.434	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.861	0.916	18.818	14.652	14.652	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.088	0.063	14.808	-0.977	-0.977	0.000	0.000	0.000	0.000
19	A	42	PRO	0	0.012	-0.016	11.825	1.291	1.291	0.000	0.000	0.000	0.000
20	A	43	THR	0	0.041	0.011	15.132	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	44	ARG	1	0.917	0.959	13.482	19.501	19.501	0.000	0.000	0.000	0.000
22	A	45	PHE	0	0.015	0.003	8.830	-0.611	-0.611	0.000	0.000	0.000	0.000
23	A	46	VAL	0	0.053	0.024	14.335	0.169	0.169	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.020	-0.005	17.684	0.684	0.684	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.002	0.007	14.900	0.565	0.565	0.000	0.000	0.000	0.000
26	A	49	LEU	0	-0.010	0.002	14.539	0.149	0.149	0.000	0.000	0.000	0.000
27	A	50	LEU	0	-0.033	-0.008	17.824	0.678	0.678	0.000	0.000	0.000	0.000
28	A	51	ALA	0	-0.011	-0.006	19.607	0.637	0.637	0.000	0.000	0.000	0.000
29	A	52	PHE	0	0.029	0.018	17.473	0.385	0.385	0.000	0.000	0.000	0.000
30	A	53	PHE	0	-0.024	-0.026	19.467	0.252	0.252	0.000	0.000	0.000	0.000
31	A	54	ARG	1	0.924	0.968	22.573	12.296	12.296	0.000	0.000	0.000	0.000
32	A	55	PHE	0	-0.024	-0.018	19.901	0.385	0.385	0.000	0.000	0.000	0.000
33	A	56	THR	0	0.024	0.022	20.757	0.354	0.354	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.005	-0.007	23.518	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	58	ILE	0	0.000	0.003	21.754	0.151	0.151	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.018	0.012	25.557	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	60	PRO	0	-0.033	-0.018	23.597	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	61	THR	0	0.008	-0.007	21.470	0.502	0.502	0.000	0.000	0.000	0.000
39	A	62	ARG	1	0.969	0.979	24.219	10.360	10.360	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.085	0.045	22.684	0.118	0.118	0.000	0.000	0.000	0.000
41	A	64	VAL	0	0.004	0.004	19.965	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.019	-0.009	22.681	0.100	0.100	0.000	0.000	0.000	0.000
43	A	66	ASP	-1	-0.875	-0.946	26.251	-11.003	-11.003	0.000	0.000	0.000	0.000
44	A	67	ARG	1	0.812	0.923	18.781	15.698	15.698	0.000	0.000	0.000	0.000
45	A	68	TRP	0	-0.027	-0.024	24.251	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	69	ARG	1	0.925	0.959	25.398	10.133	10.133	0.000	0.000	0.000	0.000
47	A	70	SER	0	-0.009	0.000	26.330	0.192	0.192	0.000	0.000	0.000	0.000
48	A	71	VAL	0	-0.067	-0.017	22.786	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	72	ASN	0	0.057	0.014	25.502	0.766	0.766	0.000	0.000	0.000	0.000
50	A	73	LYS	1	1.035	1.002	26.063	9.153	9.153	0.000	0.000	0.000	0.000
51	A	74	GLN	0	0.013	0.019	26.695	-0.572	-0.572	0.000	0.000	0.000	0.000
52	A	75	THR	0	0.026	0.003	21.425	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	76	ALA	0	0.033	0.014	22.446	-0.647	-0.647	0.000	0.000	0.000	0.000
54	A	77	MET	0	0.019	0.012	23.490	-0.434	-0.434	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.959	0.985	21.088	13.001	13.001	0.000	0.000	0.000	0.000
56	A	79	HIS	0	0.005	0.001	17.548	-0.688	-0.688	0.000	0.000	0.000	0.000
57	A	80	LEU	0	0.036	0.024	20.381	-0.368	-0.368	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.006	-0.006	22.749	0.068	0.068	0.000	0.000	0.000	0.000
59	A	82	SER	0	-0.042	-0.017	19.083	-0.351	-0.351	0.000	0.000	0.000	0.000
60	A	83	PHE	0	0.050	0.005	15.581	-0.506	-0.506	0.000	0.000	0.000	0.000
61	A	84	LYS	1	0.983	0.992	20.026	11.360	11.360	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.963	0.990	20.906	12.634	12.634	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.904	-0.945	16.243	-18.377	-18.377	0.000	0.000	0.000	0.000
64	A	87	LEU	0	0.021	0.012	19.474	0.147	0.147	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.028	0.037	21.988	0.420	0.420	0.000	0.000	0.000	0.000
66	A	89	THR	0	-0.043	-0.016	20.036	0.153	0.153	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.005	-0.007	17.405	0.112	0.112	0.000	0.000	0.000	0.000
68	A	91	THR	0	-0.013	-0.021	21.361	0.355	0.355	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.031	-0.041	25.081	0.481	0.481	0.000	0.000	0.000	0.000
70	A	93	ALA	0	-0.053	-0.017	21.924	0.235	0.235	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.024	-0.027	22.000	0.075	0.075	0.000	0.000	0.000	0.000
72	A	95	ASN	0	-0.095	-0.032	25.179	0.360	0.360	0.000	0.000	0.000	0.000
73	A	96	ARG	0	0.027	0.040	21.436	2.731	2.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LEU)