FMO DATABASE

FMODB ID: LVKZ9

Calculation Name: 4P4H-J-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4P4H

Chain ID: J

ChEMBL ID:

UniProt ID: O95786

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-773484.20615
FMO2-HF: Nuclear repulsion	733161.95849
FMO2-HF: Total energy	-40322.247659
FMO2-MP2: Total energy	-40437.550579

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.
-49.645	-38.375	8.11	-6.465	-12.913	-0.066

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 : 0.849 / q_NPA : 0.926

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	3	PHE	0	0.031	0.018	2.627	3.316	6.170	1.365	-1.266	-2.953	0.000
4	A	4	ALA	0	0.024	0.018	2.369	4.122	5.013	2.047	-0.781	-2.157	-0.003
5	A	5	GLU	-1	-0.854	-0.920	3.559	-49.053	-48.648	0.007	0.044	-0.456	0.000
70	A	70	GLU	-1	-0.773	-0.868	4.059	-62.404	-62.167	-0.001	-0.112	-0.123	-0.001
92	A	92	TYR	0	-0.073	-0.072	2.151	-21.781	-18.506	2.344	-2.740	-2.878	-0.041
96	A	96	GLN	0	-0.071	-0.032	2.483	-6.915	-4.371	1.229	-1.219	-2.554	-0.014
97	A	97	PRO	-1	-0.899	-0.931	2.481	-37.167	-36.103	1.119	-0.391	-1.792	-0.007
6	A	6	ASP	-1	-0.848	-0.929	5.912	-27.999	-27.999	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.867	0.936	6.730	30.719	30.719	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.034	0.001	7.184	3.320	3.320	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.046	0.022	9.590	2.872	2.872	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.937	0.971	11.674	20.854	20.854	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.061	-0.055	12.389	1.296	1.296	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.012	0.006	12.870	1.418	1.418	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.088	-0.049	15.985	1.380	1.380	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.870	0.952	13.701	19.932	19.932	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.015	0.008	17.808	0.415	0.415	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.027	0.025	19.747	0.128	0.128	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.005	-0.012	21.252	0.164	0.164	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.004	-0.010	20.010	1.070	1.070	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.028	0.011	15.907	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.028	-0.011	21.341	0.265	0.265	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.001	-0.006	24.448	0.729	0.729	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.000	0.012	19.751	0.196	0.196	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.938	0.974	22.963	11.412	11.412	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.068	0.022	22.660	-0.316	-0.316	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.018	-0.006	23.525	-0.341	-0.341	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.918	0.965	24.403	12.332	12.332	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.052	0.011	17.631	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.020	-0.003	19.828	-0.673	-0.673	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.040	-0.022	20.342	-0.446	-0.446	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.022	0.001	18.311	0.168	0.168	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.009	0.005	14.524	-1.273	-1.273	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.024	0.014	15.257	0.287	0.287	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.010	0.010	12.240	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.052	-0.017	14.152	0.153	0.153	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	-0.027	17.050	1.108	1.108	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.057	0.020	19.405	0.309	0.309	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.996	0.985	22.535	12.304	12.304	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.776	-0.861	18.352	-16.185	-16.185	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.006	-0.008	20.031	0.919	0.919	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.914	-0.945	22.996	-10.735	-10.735	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.930	0.968	21.044	13.978	13.978	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.017	0.007	20.036	0.249	0.249	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.945	0.974	24.712	12.440	12.440	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.042	0.033	27.637	0.355	0.355	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.031	-0.032	26.786	0.315	0.315	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.058	-0.028	27.013	0.166	0.166	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.070	-0.032	28.933	0.285	0.285	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	-0.003	32.270	0.270	0.270	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.013	-0.012	30.162	0.203	0.203	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.065	0.058	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.011	-0.036	25.568	-0.391	-0.391	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.891	0.942	26.256	10.721	10.721	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.829	-0.904	26.028	-11.208	-11.208	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.007	-0.020	24.442	-0.407	-0.407	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.036	-0.013	21.528	-0.628	-0.628	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.041	0.023	20.704	-0.863	-0.863	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.051	0.014	20.128	-1.174	-1.174	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	0.012	18.123	-0.569	-0.569	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.044	0.012	15.963	-0.971	-0.971	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.032	0.036	15.339	-1.999	-1.999	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.055	-0.047	16.897	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.025	-0.023	13.007	-0.423	-0.423	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.020	-0.005	11.235	-2.357	-2.357	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.845	0.928	11.115	16.544	16.544	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.820	0.918	11.312	19.924	19.924	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.035	0.001	7.076	-1.498	-1.498	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.052	0.040	5.190	2.541	2.541	0.000	0.000	0.000	0.000
68	A	68	TRP	0	-0.027	-0.010	6.130	5.265	5.265	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.005	0.007	6.068	3.889	3.889	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.001	-0.010	8.147	4.807	4.807	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.011	-0.014	10.864	2.980	2.980	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.021	0.019	8.733	2.209	2.209	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.005	12.411	1.935	1.935	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.005	-0.010	14.372	1.760	1.760	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.003	14.980	1.566	1.566	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.873	0.925	13.559	21.708	21.708	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.005	0.012	18.532	0.970	0.970	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.138	-0.075	20.283	1.131	1.131	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.927	0.955	21.956	12.564	12.564	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.016	0.008	20.242	0.411	0.411	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.033	-0.002	19.336	-0.836	-0.836	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.857	-0.919	18.891	-14.314	-14.314	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.011	-0.001	17.646	-0.545	-0.545	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.022	-0.025	15.263	-1.213	-1.213	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.799	-0.883	14.082	-20.044	-20.044	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.838	-0.869	14.749	-17.927	-17.927	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.031	-0.031	10.701	-1.224	-1.224	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.009	-0.010	10.200	-2.745	-2.745	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.003	0.009	9.892	-2.583	-2.583	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.008	10.021	-0.943	-0.943	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.021	-0.031	5.676	-4.266	-4.266	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.014	0.019	7.472	1.629	1.629	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.068	-0.052	5.911	2.784	2.784	0.000	0.000	0.000	0.000

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