FMO DATABASE

FMODB ID: MVK7Z

Calculation Name: 1NR2-A-Xray372

Preferred Name: C-C motif chemokine 17

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NR2

Chain ID: A

ChEMBL ID: CHEMBL4295915

UniProt ID: Q92583

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355821.825902
FMO2-HF: Nuclear repulsion	330107.84167
FMO2-HF: Total energy	-25713.984232
FMO2-MP2: Total energy	-25786.96026

3D Structure

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
23.428	29.071	3.397	-4.005	-5.037	-0.015

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.009 / q_NPA : 0.998

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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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	10	CYS	0	-0.068	-0.010	3.826	-1.015	1.614	0.069	-1.157	-1.541	0.004
4	A	11	CYS	0	0.063	0.057	5.668	1.146	1.146	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.040	0.020	8.786	0.390	0.390	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.777	-0.871	11.365	-13.631	-13.631	0.000	0.000	0.000	0.000
7	A	14	TYR	0	-0.067	-0.039	12.839	-0.267	-0.267	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.014	-0.011	16.366	0.636	0.636	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.820	0.891	19.252	14.164	14.164	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.015	0.026	22.435	0.587	0.587	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.017	-0.014	24.092	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.025	0.002	21.676	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.009	0.005	24.127	0.460	0.460	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.044	0.028	24.943	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.975	0.996	25.948	9.813	9.813	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.916	0.939	24.473	10.971	10.971	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.005	0.007	20.064	-0.380	-0.380	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.916	0.961	19.893	14.036	14.036	0.000	0.000	0.000	0.000
19	A	26	THR	0	0.005	-0.010	16.164	0.261	0.261	0.000	0.000	0.000	0.000
20	A	27	TRP	0	0.021	0.004	14.939	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.021	-0.016	8.251	1.882	1.882	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.031	-0.022	10.329	1.164	1.164	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.008	0.007	5.878	0.275	0.275	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.014	-0.009	2.249	-1.268	0.522	2.868	-2.240	-2.418	-0.015
25	A	32	GLU	-1	-0.945	-0.976	4.300	-20.360	-20.207	-0.001	-0.040	-0.113	0.000
26	A	33	ASP	-1	-0.906	-0.951	2.418	-32.838	-31.767	0.461	-0.568	-0.965	-0.004
27	A	35	SER	0	0.040	0.017	5.447	2.320	2.320	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.791	0.893	8.702	18.816	18.816	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.825	-0.894	8.826	-20.306	-20.306	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.060	-0.060	10.082	1.433	1.433	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.010	0.002	10.928	-0.749	-0.749	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.047	0.025	9.959	0.806	0.806	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.039	-0.023	13.193	0.449	0.449	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.059	0.028	13.826	-0.564	-0.564	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.046	-0.043	16.551	1.208	1.208	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.008	-0.015	19.634	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.018	0.002	20.743	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.047	0.029	17.287	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.900	0.955	15.594	13.884	13.884	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.048	0.025	12.980	0.705	0.705	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.075	-0.030	15.112	0.337	0.337	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.031	-0.029	14.170	1.506	1.506	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.741	-0.862	15.118	-14.577	-14.577	0.000	0.000	0.000	0.000
44	A	53	PRO	0	0.058	0.032	14.073	0.738	0.738	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.037	-0.039	16.994	1.090	1.090	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.002	0.001	19.913	1.024	1.024	0.000	0.000	0.000	0.000
47	A	56	LYS	1	1.037	1.005	21.990	9.401	9.401	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.943	0.952	24.605	10.312	10.312	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.006	0.029	17.861	0.115	0.115	0.000	0.000	0.000	0.000
50	A	59	LYS	1	1.001	1.013	20.920	11.677	11.677	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.059	-0.032	22.040	0.351	0.351	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.011	-0.010	21.604	0.218	0.218	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.012	0.015	18.387	0.044	0.044	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.919	0.949	21.203	10.415	10.415	0.000	0.000	0.000	0.000
55	A	64	TYR	0	-0.014	-0.003	24.470	0.138	0.138	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.039	0.035	20.063	0.210	0.210	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.058	0.050	22.153	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	67	SER	0	-0.083	-0.056	23.620	0.331	0.331	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.111	-0.057	24.863	0.337	0.337	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.981	-0.980	21.973	-12.770	-12.770	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)