FMO DATABASE

FMODB ID: RKNZ8

Calculation Name: 2LNV-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LNV

Chain ID: A

ChEMBL ID:

UniProt ID: Q01564

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-666303.772766
FMO2-HF: Nuclear repulsion	626622.433654
FMO2-HF: Total energy	-39681.339112
FMO2-MP2: Total energy	-39795.179612

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:70:GLY)

Summations of interaction energy for fragment #1(A:70:GLY)

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.
-66.328	-64.938	-0.009	-0.568	-0.812	-0.002

Interaction energy analysis for fragmet #1(A:70:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.914

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	72	HIS	0	0.004	0.001	3.853	3.131	4.399	-0.007	-0.541	-0.719	-0.002
4	A	73	MET	0	0.026	0.014	4.553	5.925	6.096	-0.001	-0.021	-0.149	0.000
5	A	74	LEU	0	-0.034	-0.009	5.123	-7.063	-7.112	-0.001	-0.006	0.056	0.000
6	A	75	GLU	-1	-0.914	-0.947	6.644	-26.017	-26.017	0.000	0.000	0.000	0.000
7	A	76	MET	0	-0.031	-0.029	7.454	2.646	2.646	0.000	0.000	0.000	0.000
8	A	77	ALA	0	0.071	0.053	9.990	2.533	2.533	0.000	0.000	0.000	0.000
9	A	78	GLY	0	-0.047	-0.023	12.481	1.298	1.298	0.000	0.000	0.000	0.000
10	A	79	ALA	0	-0.039	-0.037	13.125	-1.480	-1.480	0.000	0.000	0.000	0.000
11	A	80	LEU	0	-0.005	-0.002	14.859	0.045	0.045	0.000	0.000	0.000	0.000
12	A	81	ASP	-1	-0.852	-0.916	17.991	-16.233	-16.233	0.000	0.000	0.000	0.000
13	A	82	ALA	0	-0.017	-0.013	20.446	0.858	0.858	0.000	0.000	0.000	0.000
14	A	83	SER	0	0.015	-0.009	22.477	0.446	0.446	0.000	0.000	0.000	0.000
15	A	84	GLN	0	-0.010	0.009	23.979	0.246	0.246	0.000	0.000	0.000	0.000
16	A	85	MET	0	-0.037	-0.021	25.764	0.385	0.385	0.000	0.000	0.000	0.000
17	A	86	SER	0	-0.026	-0.003	27.045	0.547	0.547	0.000	0.000	0.000	0.000
18	A	87	ASN	0	-0.020	-0.019	28.987	0.132	0.132	0.000	0.000	0.000	0.000
19	A	88	LEU	0	-0.029	-0.012	32.336	0.334	0.334	0.000	0.000	0.000	0.000
20	A	89	PRO	0	-0.004	0.005	31.840	-0.313	-0.313	0.000	0.000	0.000	0.000
21	A	90	PRO	0	0.017	0.012	28.197	0.169	0.169	0.000	0.000	0.000	0.000
22	A	91	SER	0	-0.027	-0.021	28.990	0.122	0.122	0.000	0.000	0.000	0.000
23	A	92	THR	0	-0.020	0.000	30.654	0.141	0.141	0.000	0.000	0.000	0.000
24	A	93	LEU	0	0.029	0.017	34.493	0.179	0.179	0.000	0.000	0.000	0.000
25	A	94	ASN	0	0.004	-0.012	36.778	0.235	0.235	0.000	0.000	0.000	0.000
26	A	95	LEU	0	0.026	0.010	38.625	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	96	SER	0	0.035	0.030	41.289	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	97	LEU	0	-0.043	-0.010	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	98	THR	0	-0.030	-0.051	39.747	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	99	GLY	0	0.023	0.023	40.343	0.134	0.134	0.000	0.000	0.000	0.000
31	A	100	VAL	0	-0.116	-0.036	34.944	0.011	0.011	0.000	0.000	0.000	0.000
32	A	101	MET	0	-0.043	-0.012	38.164	0.082	0.082	0.000	0.000	0.000	0.000
33	A	102	ALA	0	0.028	0.004	33.756	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	103	GLY	0	0.020	0.000	33.885	0.228	0.228	0.000	0.000	0.000	0.000
35	A	104	ASP	-1	-0.919	-0.955	30.712	-10.561	-10.561	0.000	0.000	0.000	0.000
36	A	105	ASP	-1	-0.844	-0.926	27.351	-11.391	-11.391	0.000	0.000	0.000	0.000
37	A	106	ASP	-1	-0.876	-0.945	25.186	-12.080	-12.080	0.000	0.000	0.000	0.000
38	A	107	SER	0	-0.056	-0.043	28.565	0.050	0.050	0.000	0.000	0.000	0.000
39	A	108	ARG	1	0.858	0.931	29.481	9.733	9.733	0.000	0.000	0.000	0.000
40	A	109	SER	0	-0.072	-0.010	31.405	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	110	ILE	0	0.065	0.048	33.485	0.010	0.010	0.000	0.000	0.000	0.000
42	A	111	ALA	0	0.044	-0.007	35.582	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	112	ILE	0	-0.026	0.000	37.423	0.076	0.076	0.000	0.000	0.000	0.000
44	A	113	ILE	0	-0.036	-0.006	36.935	0.001	0.001	0.000	0.000	0.000	0.000
45	A	114	SER	0	0.008	0.010	40.790	0.127	0.127	0.000	0.000	0.000	0.000
46	A	115	LYS	1	0.836	0.902	41.769	7.162	7.162	0.000	0.000	0.000	0.000
47	A	116	ASP	-1	-0.839	-0.913	43.811	-6.948	-6.948	0.000	0.000	0.000	0.000
48	A	117	ASN	0	0.018	0.014	46.860	0.075	0.075	0.000	0.000	0.000	0.000
49	A	118	GLU	-1	-0.951	-0.968	44.850	-7.034	-7.034	0.000	0.000	0.000	0.000
50	A	119	GLN	0	-0.031	-0.032	44.454	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	120	PHE	0	-0.043	-0.018	40.808	0.013	0.013	0.000	0.000	0.000	0.000
52	A	121	SER	0	-0.045	-0.018	40.367	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	122	ARG	1	0.839	0.912	35.432	8.493	8.493	0.000	0.000	0.000	0.000
54	A	123	GLY	0	0.082	0.019	33.539	0.159	0.159	0.000	0.000	0.000	0.000
55	A	124	VAL	0	0.010	-0.002	26.642	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	125	ASN	0	-0.105	-0.072	25.040	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	126	GLU	-1	-0.849	-0.884	28.779	-9.074	-9.074	0.000	0.000	0.000	0.000
58	A	127	GLU	-1	-0.893	-0.947	31.473	-10.378	-10.378	0.000	0.000	0.000	0.000
59	A	128	VAL	0	0.004	-0.002	33.508	0.262	0.262	0.000	0.000	0.000	0.000
60	A	129	PRO	0	0.008	0.018	36.197	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	130	GLY	0	0.026	0.002	39.763	0.046	0.046	0.000	0.000	0.000	0.000
62	A	131	TYR	0	-0.021	-0.017	36.860	0.072	0.072	0.000	0.000	0.000	0.000
63	A	132	ASN	0	-0.043	-0.016	32.561	0.159	0.159	0.000	0.000	0.000	0.000
64	A	133	ALA	0	-0.009	-0.010	31.554	-0.347	-0.347	0.000	0.000	0.000	0.000
65	A	134	LYS	1	0.895	0.967	25.412	12.341	12.341	0.000	0.000	0.000	0.000
66	A	135	ILE	0	0.035	0.005	28.598	-0.397	-0.397	0.000	0.000	0.000	0.000
67	A	136	VAL	0	-0.046	-0.038	23.025	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	137	SER	0	0.001	-0.002	25.629	-0.227	-0.227	0.000	0.000	0.000	0.000
69	A	138	ILE	0	0.034	0.027	27.521	0.248	0.248	0.000	0.000	0.000	0.000
70	A	139	ARG	1	0.822	0.894	27.394	10.781	10.781	0.000	0.000	0.000	0.000
71	A	140	PRO	0	0.012	0.004	33.265	0.064	0.064	0.000	0.000	0.000	0.000
72	A	141	ASP	-1	-0.816	-0.895	37.186	-8.219	-8.219	0.000	0.000	0.000	0.000
73	A	142	ARG	1	0.888	0.939	31.531	9.477	9.477	0.000	0.000	0.000	0.000
74	A	143	VAL	0	0.038	0.009	30.366	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	144	VAL	0	-0.041	0.002	24.682	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	145	LEU	0	0.022	-0.002	27.799	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	146	GLN	0	-0.050	-0.033	23.624	0.195	0.195	0.000	0.000	0.000	0.000
78	A	147	TYR	0	0.079	0.036	27.038	0.433	0.433	0.000	0.000	0.000	0.000
79	A	148	GLN	0	-0.062	-0.047	28.443	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	149	GLY	0	0.023	0.027	25.367	-0.165	-0.165	0.000	0.000	0.000	0.000
81	A	150	ARG	1	0.885	0.953	20.165	13.769	13.769	0.000	0.000	0.000	0.000
82	A	151	TYR	0	0.006	-0.004	18.939	0.294	0.294	0.000	0.000	0.000	0.000
83	A	152	GLU	-1	-0.869	-0.947	24.008	-13.323	-13.323	0.000	0.000	0.000	0.000
84	A	153	VAL	0	-0.034	-0.011	26.634	0.304	0.304	0.000	0.000	0.000	0.000
85	A	154	LEU	0	0.004	0.003	29.094	0.274	0.274	0.000	0.000	0.000	0.000
86	A	155	GLY	0	0.000	-0.015	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	156	LEU	0	-0.043	-0.004	35.371	0.134	0.134	0.000	0.000	0.000	0.000
88	A	157	TYR	0	0.008	0.013	37.803	0.130	0.130	0.000	0.000	0.000	0.000
89	A	158	SER	0	-0.002	0.001	41.362	0.041	0.041	0.000	0.000	0.000	0.000
90	A	159	GLN	0	-0.015	-0.011	44.950	0.122	0.122	0.000	0.000	0.000	0.000
91	A	160	GLU	-1	-0.859	-0.936	47.379	-6.743	-6.743	0.000	0.000	0.000	0.000
92	A	161	ASP	-1	-0.781	-0.869	45.804	-6.947	-6.947	0.000	0.000	0.000	0.000
93	A	162	SER	0	-0.044	-0.030	47.918	0.090	0.090	0.000	0.000	0.000	0.000
94	A	163	GLY	0	-0.066	-0.020	50.329	0.133	0.133	0.000	0.000	0.000	0.000
95	A	164	SER	0	-0.089	-0.050	51.301	0.085	0.085	0.000	0.000	0.000	0.000
96	A	165	ASP	-1	-0.888	-0.951	53.937	-5.590	-5.590	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.007	0.012	52.990	0.018	0.018	0.000	0.000	0.000	0.000
98	A	167	VAL	0	-0.023	-0.008	53.944	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	168	PRO	0	-0.039	-0.020	54.197	0.020	0.020	0.000	0.000	0.000	0.000
100	A	169	GLY	0	0.004	-0.009	56.658	0.088	0.088	0.000	0.000	0.000	0.000
101	A	170	ALA	0	-0.038	-0.012	59.426	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	171	GLN	0	-0.067	-0.042	61.968	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	172	VAL	0	0.034	0.026	58.887	0.041	0.041	0.000	0.000	0.000	0.000
104	A	173	ARG	0	0.031	0.025	62.274	0.158	0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:GLY)