FMO DATABASE

FMODB ID: MR1NZ

Calculation Name: 1QRV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q05783

Base Structure: X-ray

Registration Date: 2025-10-03

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

Total energy (hartree)

FMO2-HF: Electronic energy	-410860.381787
FMO2-HF: Nuclear repulsion	381632.855193
FMO2-HF: Total energy	-29227.526595
FMO2-MP2: Total energy	-29313.023858

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
93.537	97.546	-0.022	-1.954	-2.033	-0.011

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.902

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	4	LYS	1	1.009	1.046	3.843	43.296	47.047	-0.021	-1.826	-1.903	-0.011
5	A	6	LYS	1	0.830	0.908	4.065	50.055	50.313	-0.001	-0.128	-0.130	0.000
4	A	5	PRO	0	0.049	0.037	5.623	-3.552	-3.552	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.965	0.979	8.402	25.791	25.791	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.031	0.043	11.485	0.139	0.139	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.039	-0.023	14.536	0.222	0.222	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.043	0.013	16.804	0.681	0.681	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.072	0.038	20.132	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.005	0.000	22.292	0.275	0.275	0.000	0.000	0.000	0.000
12	A	13	MET	0	0.006	-0.005	18.101	0.250	0.250	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.010	0.006	18.820	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.052	0.049	21.326	0.144	0.144	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.006	0.000	21.841	0.161	0.161	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.051	-0.043	17.308	0.434	0.434	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.050	-0.020	21.476	0.216	0.216	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.033	0.019	24.515	0.371	0.371	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.930	0.974	20.267	14.374	14.374	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.770	-0.895	24.238	-11.804	-11.804	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.068	-0.019	27.353	0.370	0.370	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.007	-0.002	27.380	0.254	0.254	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.848	0.890	24.477	12.105	12.105	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.923	0.975	29.265	10.116	10.116	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.890	-0.937	32.973	-8.727	-8.727	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.095	-0.045	32.591	0.373	0.373	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.046	0.015	32.864	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.031	0.025	31.717	0.137	0.137	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.042	0.007	29.028	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.839	0.898	27.337	9.423	9.423	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.046	0.005	21.961	0.047	0.047	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.019	0.007	24.432	-0.182	-0.182	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.791	-0.881	25.891	-9.657	-9.657	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.007	-0.002	25.069	0.117	0.117	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.014	0.003	23.540	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.901	0.944	25.334	9.403	9.403	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.921	0.952	28.828	9.204	9.204	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.047	0.007	26.636	0.199	0.199	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.030	0.007	27.630	0.076	0.076	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.894	-0.941	28.513	-8.974	-8.974	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.019	0.012	30.445	0.225	0.225	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.037	0.008	26.917	0.118	0.118	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.899	0.949	29.953	9.854	9.854	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.011	0.017	32.708	0.191	0.191	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.077	-0.021	29.288	0.130	0.130	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.974	0.989	33.932	7.752	7.752	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.831	-0.900	34.261	-8.959	-8.959	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.889	0.953	29.394	10.067	10.067	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.035	0.006	29.354	-0.448	-0.448	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.858	-0.917	29.440	-10.639	-10.639	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.005	-0.022	24.542	-0.602	-0.602	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.924	-0.983	24.877	-11.318	-11.318	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.022	0.018	25.559	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.842	0.921	23.312	10.995	10.995	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	-0.017	21.054	-0.663	-0.663	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.026	0.000	20.995	-0.688	-0.688	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.896	0.936	21.509	13.748	13.748	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.018	0.006	17.793	-0.575	-0.575	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.899	0.950	17.343	13.619	13.619	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.893	-0.937	18.007	-14.361	-14.361	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.860	-0.926	17.602	-15.597	-15.597	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.054	-0.025	9.813	-0.777	-0.777	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.840	-0.944	14.347	-18.630	-18.630	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.806	0.883	16.632	15.934	15.934	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.039	0.021	12.660	-0.312	-0.312	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.055	-0.030	10.993	-1.716	-1.716	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.945	0.969	12.798	15.055	15.055	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.881	-0.914	14.982	-17.464	-17.464	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.047	-0.037	6.323	-1.935	-1.935	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.928	-0.980	11.388	-25.853	-25.853	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.047	-0.012	13.698	1.190	1.190	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.080	-0.045	14.786	1.989	1.989	0.000	0.000	0.000	0.000
73	A	74	GLY	-1	-0.953	-0.949	14.086	-21.169	-21.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)