FMO DATABASE

FMODB ID: QL2ZY

Calculation Name: 4U0Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U0Y

Chain ID: A

ChEMBL ID:

UniProt ID: O34817

Base Structure: X-ray

Registration Date: 2025-10-05

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	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-491898.306049
FMO2-HF: Nuclear repulsion	461097.84742
FMO2-HF: Total energy	-30800.458629
FMO2-MP2: Total energy	-30888.735792

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:MET)

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

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.
-42.604	-32.049	12.98	-7.35	-16.187	-0.052

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.927

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	3	ILE	0	0.026	0.028	3.805	3.810	5.305	-0.026	-0.537	-0.932	0.000
15	A	15	ILE	0	-0.017	0.001	2.279	-5.864	-5.275	1.929	-0.636	-1.881	0.002
16	A	16	MET	0	-0.009	0.025	3.393	-2.589	-2.216	0.059	0.081	-0.512	-0.002
18	A	18	GLN	0	-0.046	-0.026	2.228	-22.158	-20.330	7.136	-3.609	-5.356	-0.035
19	A	19	LEU	0	0.031	0.013	2.512	-0.924	0.214	1.076	-0.427	-1.787	-0.005
20	A	20	LYS	1	0.845	0.927	4.179	23.248	23.341	0.001	-0.025	-0.069	0.000
22	A	22	GLN	0	-0.054	-0.042	2.895	-0.220	1.978	0.265	-0.983	-1.481	-0.010
35	A	35	PRO	0	0.013	0.010	5.889	1.516	1.565	-0.001	-0.004	-0.044	0.000
40	A	40	TYR	0	0.033	0.011	2.872	-4.411	-3.269	1.608	-0.706	-2.045	-0.004
43	A	43	GLN	0	-0.003	0.007	3.764	0.988	1.402	0.027	-0.116	-0.326	0.000
44	A	44	PHE	0	-0.003	-0.002	2.576	-2.097	-0.861	0.906	-0.388	-1.754	0.002
4	A	4	ASN	0	0.032	0.011	6.256	2.113	2.113	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.919	10.008	24.549	24.549	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.017	0.014	12.235	1.573	1.573	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.015	0.007	12.354	1.492	1.492	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.023	0.005	14.227	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.004	0.022	10.683	0.444	0.444	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.043	0.023	11.503	-1.399	-1.399	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.050	0.019	7.350	-1.254	-1.254	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.042	0.003	6.575	-2.504	-2.504	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.003	-0.004	6.962	-1.423	-1.423	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.016	-0.022	6.161	-4.189	-4.189	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.820	-0.914	6.028	-24.071	-24.071	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.082	-0.047	6.311	2.734	2.734	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.011	0.013	7.155	2.058	2.058	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.898	0.960	9.608	22.084	22.084	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.066	-0.054	7.892	2.154	2.154	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.058	0.044	11.491	0.897	0.897	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.879	-0.924	5.261	-47.086	-47.086	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.068	-0.034	5.747	0.115	0.115	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.025	-0.028	9.988	1.778	1.778	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.059	0.015	13.544	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.840	-0.882	15.829	-13.697	-13.697	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.058	-0.011	13.706	0.617	0.617	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.069	-0.038	12.600	-0.462	-0.462	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.017	-0.011	5.804	-1.335	-1.335	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.043	-0.040	7.995	0.799	0.799	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.915	-0.992	8.455	-18.929	-18.929	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.779	0.869	9.491	16.679	16.679	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.735	-0.848	7.987	-24.618	-24.618	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.027	-0.020	6.719	-0.825	-0.825	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.834	-0.907	9.880	-17.871	-17.871	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.048	0.039	8.816	1.469	1.469	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.080	-0.045	7.311	0.888	0.888	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.064	0.030	11.783	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	ARG	1	1.002	0.989	11.159	16.114	16.114	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.007	0.006	11.198	-0.412	-0.412	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.006	0.006	8.804	0.286	0.286	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.019	0.013	5.827	-0.860	-0.860	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.973	0.995	7.931	14.644	14.644	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.013	0.016	10.694	0.407	0.407	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.022	0.014	6.193	0.524	0.524	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.031	0.007	5.804	0.511	0.511	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.073	-0.062	8.722	1.301	1.301	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.022	-0.019	10.809	1.518	1.518	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.033	0.015	6.377	0.360	0.360	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.034	-0.004	10.848	0.484	0.484	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.071	-0.038	13.670	0.887	0.887	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.865	-0.933	12.569	-18.181	-18.181	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.015	0.015	15.314	0.178	0.178	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.019	0.003	10.359	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	-0.001	7.679	-0.944	-0.944	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.018	-0.032	12.329	1.041	1.041	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.873	0.916	11.991	15.668	15.668	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.036	0.037	15.374	0.853	0.853	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.965	0.963	17.748	11.394	11.394	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.002	0.000	19.364	0.291	0.291	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.904	0.955	18.420	13.041	13.041	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.045	0.027	14.251	-0.409	-0.409	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.035	-0.026	9.475	0.890	0.890	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.008	0.012	11.481	-0.769	-0.769	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.009	0.012	10.167	-0.374	-0.374	0.000	0.000	0.000	0.000
75	A	75	SER	-1	-0.898	-0.956	12.557	-14.841	-14.841	0.000	0.000	0.000	0.000

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