FMO DATABASE

FMODB ID: 17QGZ

Calculation Name: 1O80-B-Xray372

Preferred Name: C-X-C motif chemokine 10

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1O80

Chain ID: B

ChEMBL ID: CHEMBL3712964

UniProt ID: P02778

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	OptAll
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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-401156.118476
FMO2-HF: Nuclear repulsion	372730.379125
FMO2-HF: Total energy	-28425.739351
FMO2-MP2: Total energy	-28505.844348

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(B:1:VAL)

Summations of interaction energy for fragment #1(B:1:VAL)

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.
-1.719	0.529	0.324	-1.098	-1.475	-0.005

Interaction energy analysis for fragmet #1(B:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	B	3	LEU	0	0.048	0.021	2.848	-2.886	-0.765	0.325	-1.090	-1.356	-0.005
4	B	4	SER	0	0.057	0.007	4.401	0.509	0.636	-0.001	-0.008	-0.119	0.000
5	B	5	ARG	1	0.956	0.979	5.889	0.540	0.540	0.000	0.000	0.000	0.000
6	B	6	THR	0	0.005	-0.019	8.574	0.065	0.065	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.035	0.008	5.386	0.085	0.085	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.950	0.979	8.668	0.139	0.139	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.091	-0.012	11.282	0.018	0.018	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.018	-0.028	14.018	0.053	0.053	0.000	0.000	0.000	0.000
11	B	11	CYS	0	-0.016	0.008	16.660	0.016	0.016	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.030	0.011	17.555	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.013	0.000	19.997	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.003	-0.004	23.754	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.002	0.004	26.279	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ASN	0	0.027	-0.005	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.014	0.014	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.017	0.005	34.337	0.002	0.002	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.011	0.002	32.589	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.027	0.016	36.010	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.084	0.029	36.752	0.004	0.004	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.901	0.943	37.420	-0.031	-0.031	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.057	-0.027	36.506	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.024	0.000	31.579	0.006	0.006	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.857	-0.901	31.468	0.070	0.070	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.852	0.910	24.830	-0.118	-0.118	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.016	-0.011	28.693	0.003	0.003	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.805	-0.876	23.851	0.116	0.116	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.020	-0.005	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.019	0.018	17.822	0.001	0.001	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.030	0.010	20.605	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	32	ALA	0	0.006	0.015	18.362	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.014	-0.006	14.934	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.010	-0.004	11.179	0.021	0.021	0.000	0.000	0.000	0.000
35	B	35	PHE	0	-0.005	-0.012	8.561	-0.053	-0.053	0.000	0.000	0.000	0.000
36	B	37	PRO	0	-0.011	0.015	13.600	0.011	0.011	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.827	0.886	16.352	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	39	VAL	0	0.018	0.014	18.926	0.005	0.005	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.726	-0.831	17.704	0.072	0.072	0.000	0.000	0.000	0.000
40	B	41	ILE	0	0.005	0.002	21.663	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	42	ILE	0	0.012	-0.002	20.581	0.005	0.005	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.022	0.018	25.253	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	44	THR	0	0.008	0.000	27.013	0.016	0.016	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.033	-0.006	28.863	-0.011	-0.011	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.849	0.894	31.896	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.928	0.960	33.841	-0.064	-0.064	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.957	0.960	32.950	-0.084	-0.084	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.074	0.057	29.062	0.006	0.006	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.814	-0.865	27.850	0.091	0.091	0.000	0.000	0.000	0.000
50	B	51	LYS	1	0.890	0.931	23.207	-0.137	-0.137	0.000	0.000	0.000	0.000
51	B	52	ARG	1	0.800	0.879	26.359	-0.066	-0.066	0.000	0.000	0.000	0.000
52	B	54	LEU	0	-0.028	-0.021	25.228	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	55	ASN	0	0.039	-0.003	26.479	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	56	PRO	0	0.012	0.007	24.619	0.001	0.001	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.870	-0.926	27.272	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	58	SER	0	-0.042	-0.011	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	59	LYS	1	0.918	0.912	32.830	0.012	0.012	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.016	0.016	35.686	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	ILE	0	0.026	0.011	30.004	0.003	0.003	0.000	0.000	0.000	0.000
60	B	62	LYN	0	0.075	0.055	31.486	0.001	0.001	0.000	0.000	0.000	0.000
61	B	63	ASN	0	-0.007	-0.003	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	64	LEU	0	0.011	0.012	32.719	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	LEU	0	0.018	0.004	30.112	0.002	0.002	0.000	0.000	0.000	0.000
64	B	66	LYS	1	0.885	0.947	34.167	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	67	ALA	0	-0.008	0.001	37.696	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.007	-0.006	33.136	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.046	-0.016	35.197	0.001	0.001	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.921	0.970	36.649	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.898	-0.927	40.023	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:VAL)