FMO DATABASE

FMODB ID: 94562

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355539.018008
FMO2-HF: Nuclear repulsion	329825.626987
FMO2-HF: Total energy	-25713.39102
FMO2-MP2: Total energy	-25786.420993

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.
22.025	27.153	3.062	-3.69	-4.501	-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 : 0.990 / q_NPA : 0.967

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	10	CYS	0	-0.068	-0.012	3.746	1.476	2.862	0.050	-0.465	-0.972	0.000
4	A	11	CYS	0	0.060	0.057	5.648	0.488	0.488	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.059	0.029	9.153	0.438	0.438	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.955	-0.972	11.350	-13.987	-13.987	0.000	0.000	0.000	0.000
7	A	14	TYR	0	-0.085	-0.094	13.525	-0.334	-0.334	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.007	0.005	16.372	0.573	0.573	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.943	0.963	19.230	13.241	13.241	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.015	0.020	22.413	0.563	0.563	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.014	-0.013	24.144	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.007	-0.008	22.180	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.030	0.018	23.800	0.480	0.480	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.054	0.030	24.522	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.978	0.998	25.803	9.625	9.625	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.903	0.935	24.146	11.017	11.017	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.005	0.008	19.519	-0.395	-0.395	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.944	0.975	19.819	13.775	13.775	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.020	-0.021	16.506	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	27	TRP	0	0.013	0.004	14.603	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	28	TYR	0	0.014	0.019	8.556	1.512	1.512	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.036	-0.025	9.996	1.256	1.256	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.004	0.001	5.952	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.011	-0.024	2.307	-2.102	0.172	2.783	-2.484	-2.573	-0.015
25	A	32	GLU	-1	-0.924	-0.967	4.045	-19.429	-19.215	-0.001	-0.101	-0.112	0.000
26	A	33	ASP	-1	-0.917	-0.951	3.208	-32.764	-31.510	0.230	-0.640	-0.844	0.000
27	A	35	SER	0	0.028	0.014	6.450	1.575	1.575	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.829	0.911	9.427	18.358	18.358	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.818	-0.891	9.631	-19.216	-19.216	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.041	-0.019	10.413	1.236	1.236	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.015	0.003	10.984	-0.713	-0.713	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.030	0.023	9.907	0.724	0.724	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.039	-0.027	13.002	0.449	0.449	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.061	0.032	13.703	-0.534	-0.534	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.040	-0.040	16.351	1.176	1.176	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.002	-0.019	19.409	-0.352	-0.352	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.052	-0.025	20.723	0.052	0.052	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.042	0.027	17.036	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.944	0.984	15.313	13.884	13.884	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.064	0.031	12.838	0.706	0.706	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.078	-0.035	14.845	0.301	0.301	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.029	-0.026	14.170	1.400	1.400	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.766	-0.861	15.358	-14.021	-14.021	0.000	0.000	0.000	0.000
44	A	53	PRO	0	0.061	0.025	14.341	0.648	0.648	0.000	0.000	0.000	0.000
45	A	54	ASN	0	0.002	-0.021	17.209	0.900	0.900	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.009	0.005	20.239	0.866	0.866	0.000	0.000	0.000	0.000
47	A	56	LYS	1	1.015	0.993	22.257	9.335	9.335	0.000	0.000	0.000	0.000
48	A	57	ARG	1	0.935	0.947	24.699	10.213	10.213	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.010	0.037	17.962	0.095	0.095	0.000	0.000	0.000	0.000
50	A	59	LYS	1	1.003	0.996	20.800	11.395	11.395	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.062	-0.027	21.978	0.346	0.346	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.020	-0.020	21.407	0.188	0.188	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.010	0.010	18.103	0.032	0.032	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.945	0.966	20.970	10.101	10.101	0.000	0.000	0.000	0.000
55	A	64	TYR	0	-0.002	0.007	24.246	0.116	0.116	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.030	0.055	19.803	0.200	0.200	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.097	0.063	22.038	0.026	0.026	0.000	0.000	0.000	0.000
58	A	67	SER	0	-0.128	-0.106	23.460	0.287	0.287	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.111	-0.053	24.376	0.329	0.329	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.988	-0.976	22.141	-12.415	-12.415	0.000	0.000	0.000	0.000

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