FMO DATABASE

FMODB ID: 5YZ9Z

Calculation Name: 2LPV-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LPV

Chain ID: A

ChEMBL ID:

UniProt ID: Q1HR83

Base Structure: SolutionNMR

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-770284.16198
FMO2-HF: Nuclear repulsion	729866.452121
FMO2-HF: Total energy	-40417.709859
FMO2-MP2: Total energy	-40535.762586

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.
-57.468	-49.46	2.44	-5.038	-5.408	-0.054

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 : 0.857 / q_NPA : 0.918

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	VAL	0	0.015	0.004	2.681	13.520	16.339	0.056	-1.267	-1.608	-0.001
4	A	4	GLN	0	-0.008	-0.011	2.228	-42.138	-36.977	2.385	-3.765	-3.780	-0.053
5	A	5	VAL	0	0.032	0.029	4.803	5.283	5.311	-0.001	-0.006	-0.020	0.000
6	A	6	VAL	0	-0.046	-0.027	8.334	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.038	0.017	11.420	0.708	0.708	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.117	-0.051	14.658	0.449	0.449	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.051	-0.029	17.886	0.976	0.976	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.066	0.035	19.484	-0.622	-0.622	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.001	-0.003	20.658	0.430	0.430	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.858	-0.917	21.902	-12.521	-12.521	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.984	-0.999	18.759	-15.858	-15.858	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.006	0.019	20.447	-0.416	-0.416	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.062	-0.046	21.722	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.007	-0.016	15.592	-0.730	-0.730	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.032	-0.003	15.784	0.977	0.977	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.959	0.986	16.845	13.822	13.822	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.030	0.009	15.551	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.042	-0.028	17.224	0.863	0.863	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.068	-0.042	19.884	0.356	0.356	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.040	-0.023	20.044	-0.784	-0.784	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.048	0.038	18.250	0.353	0.353	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.047	-0.036	20.302	0.161	0.161	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.037	0.013	16.998	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.026	0.011	20.217	0.228	0.228	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.039	0.024	17.456	-0.772	-0.772	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.002	-0.031	18.006	1.487	1.487	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.008	0.011	17.565	-1.178	-1.178	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.018	-0.035	16.255	1.113	1.113	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	-0.004	16.059	-1.092	-1.092	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.006	13.610	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.933	-0.960	15.233	-16.363	-16.363	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.000	0.005	17.887	0.836	0.836	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.918	0.960	19.415	13.271	13.271	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.031	0.014	20.361	-0.704	-0.704	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.064	-0.033	20.571	0.452	0.452	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.862	-0.929	22.613	-12.401	-12.401	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.013	-0.003	21.818	-0.727	-0.727	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.006	0.024	22.338	0.690	0.690	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.965	0.981	23.308	13.221	13.221	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.041	-0.019	25.633	0.551	0.551	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.922	0.952	27.661	10.633	10.633	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.005	0.018	29.004	0.247	0.247	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.891	0.945	26.992	11.732	11.732	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.000	0.017	23.754	-0.252	-0.252	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.007	-0.005	20.108	0.554	0.554	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.954	0.974	21.646	11.721	11.721	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.011	0.005	15.148	0.503	0.503	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.019	0.012	19.849	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.004	0.005	14.140	-0.609	-0.609	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.068	0.034	14.457	0.822	0.822	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.879	0.945	15.459	14.780	14.780	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.000	-0.006	16.712	-0.825	-0.825	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.946	-0.975	18.184	-13.531	-13.531	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.042	-0.016	14.804	0.317	0.317	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.038	0.000	11.920	-0.402	-0.402	0.000	0.000	0.000	0.000
58	A	58	ARG	1	1.006	0.992	8.496	25.740	25.740	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.040	0.017	7.758	-2.568	-2.568	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.000	-0.020	8.837	-0.266	-0.266	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.883	-0.926	10.671	-23.146	-23.146	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.858	-0.944	5.934	-38.161	-38.161	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.030	-0.003	8.460	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.046	-0.031	9.258	1.859	1.859	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.000	0.002	10.642	1.510	1.510	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.066	-0.039	6.337	0.469	0.469	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.053	-0.010	11.742	0.457	0.457	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.056	0.034	14.350	0.579	0.579	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.031	17.988	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.005	0.001	21.222	0.232	0.232	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.019	0.020	14.811	-0.599	-0.599	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.888	0.948	17.615	15.000	15.000	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.047	0.013	12.792	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.955	1.006	11.409	21.611	21.611	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.003	8.340	-2.252	-2.252	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.023	-0.002	7.269	1.829	1.829	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.006	-0.017	6.593	-5.652	-5.652	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.027	0.003	6.879	4.745	4.745	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.063	-0.019	8.584	0.152	0.152	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.885	-0.948	8.500	-29.590	-29.590	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.034	-0.012	5.741	-1.996	-1.996	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.007	-0.014	9.681	0.456	0.456	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.041	0.021	12.851	0.759	0.759	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.010	-0.018	14.674	1.138	1.138	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.025	-0.004	14.884	0.774	0.774	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.929	0.963	16.347	13.985	13.985	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.034	0.012	19.216	0.521	0.521	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.027	-0.017	20.355	0.758	0.758	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.004	0.022	23.884	-0.268	-0.268	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.013	-0.003	25.650	0.302	0.302	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.058	-0.021	22.526	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.011	-0.004	17.746	-0.644	-0.644	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.024	0.023	17.008	0.587	0.587	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.010	0.003	18.165	-0.656	-0.656	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.007	0.008	15.348	-0.681	-0.681	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.023	0.019	13.859	-0.611	-0.611	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.017	-0.023	8.939	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.017	0.003	11.421	2.240	2.240	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.015	-0.005	11.121	-3.114	-3.114	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.005	0.017	12.397	2.213	2.213	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.820	-0.926	13.510	-19.586	-19.586	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.034	-0.025	13.696	1.108	1.108	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.911	-0.965	16.001	-14.159	-14.159	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.004	0.015	16.794	0.417	0.417	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.045	-0.030	19.479	0.673	0.673	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.862	0.916	22.631	11.734	11.734	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.012	0.001	21.210	-0.711	-0.711	0.000	0.000	0.000	0.000
108	A	108	GLU	-2	-1.727	-1.827	23.077	-23.579	-23.579	0.000	0.000	0.000	0.000

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