FMO DATABASE

FMODB ID: V5411

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-402066.324153
FMO2-HF: Nuclear repulsion	373641.08112
FMO2-HF: Total energy	-28425.243033
FMO2-MP2: Total energy	-28505.411759

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.
-2.301	0.049	0.404	-1.241	-1.513	-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 : -0.001 / q_NPA : -0.013

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	0.052	0.031	2.772	-3.415	-1.065	0.404	-1.241	-1.513	-0.005
4	B	4	SER	0	0.060	-0.008	4.913	0.572	0.572	0.000	0.000	0.000	0.000
5	B	5	ARG	1	0.956	0.972	5.937	0.537	0.537	0.000	0.000	0.000	0.000
6	B	6	THR	0	0.011	-0.015	8.920	0.045	0.045	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.032	0.020	5.490	0.076	0.076	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.950	0.963	8.477	0.089	0.089	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.085	0.003	11.363	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.001	-0.015	13.865	0.053	0.053	0.000	0.000	0.000	0.000
11	B	11	CYS	0	-0.034	0.017	16.387	0.014	0.014	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.023	0.006	17.535	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.018	-0.011	19.872	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.008	-0.001	23.670	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.015	0.015	26.495	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.009	-0.013	29.949	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.004	0.008	32.935	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	18	PRO	0	0.026	0.013	34.433	0.002	0.002	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.026	0.019	32.229	0.004	0.004	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.015	0.004	35.617	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.114	0.049	36.843	0.005	0.005	0.000	0.000	0.000	0.000
22	B	22	ARG	1	1.004	1.003	37.513	-0.039	-0.039	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.098	-0.061	36.295	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.021	-0.010	31.772	0.006	0.006	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.912	-0.941	31.173	0.082	0.082	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.877	0.925	24.572	-0.134	-0.134	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.019	-0.005	28.456	0.005	0.005	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.829	-0.898	23.339	0.139	0.139	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.023	0.000	24.650	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.009	0.004	17.909	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.029	0.013	20.849	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	32	ALA	0	0.012	0.015	18.415	0.003	0.003	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.008	-0.014	14.870	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	GLN	0	0.003	0.007	11.513	0.005	0.005	0.000	0.000	0.000	0.000
35	B	35	PHE	0	-0.027	-0.029	8.297	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	37	PRO	0	-0.010	0.010	13.759	0.008	0.008	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.865	0.921	16.607	-0.028	-0.028	0.000	0.000	0.000	0.000
38	B	39	VAL	0	0.029	0.019	18.926	0.007	0.007	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.715	-0.838	18.075	0.101	0.101	0.000	0.000	0.000	0.000
40	B	41	ILE	0	-0.004	0.000	21.653	0.000	0.000	0.000	0.000	0.000	0.000
41	B	42	ILE	0	0.019	0.013	20.339	0.004	0.004	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.020	0.022	25.047	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	44	THR	0	0.009	0.001	26.805	0.017	0.017	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.030	-0.012	28.528	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.877	0.932	31.337	-0.064	-0.064	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.914	0.954	33.946	-0.070	-0.070	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.977	0.966	32.728	-0.092	-0.092	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.060	0.045	28.697	0.004	0.004	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.823	-0.868	27.431	0.107	0.107	0.000	0.000	0.000	0.000
50	B	51	LYS	1	0.900	0.937	23.184	-0.162	-0.162	0.000	0.000	0.000	0.000
51	B	52	ARG	1	0.837	0.892	25.921	-0.082	-0.082	0.000	0.000	0.000	0.000
52	B	54	LEU	0	-0.024	-0.026	25.115	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	55	ASN	0	0.022	-0.020	26.284	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	56	PRO	0	-0.008	-0.003	24.541	0.000	0.000	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.898	-0.938	27.047	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	58	SER	0	-0.063	-0.026	29.727	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	59	LYS	1	1.003	0.973	32.700	0.003	0.003	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.013	0.008	35.485	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	ILE	0	0.028	0.008	29.847	0.003	0.003	0.000	0.000	0.000	0.000
60	B	62	LYN	0	0.071	0.054	32.042	0.001	0.001	0.000	0.000	0.000	0.000
61	B	63	ASN	0	-0.043	-0.028	34.358	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	64	LEU	0	0.001	0.012	32.509	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	LEU	0	0.009	0.001	29.850	0.002	0.002	0.000	0.000	0.000	0.000
64	B	66	LYS	1	0.943	0.973	33.920	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	67	ALA	0	-0.008	-0.004	37.341	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	VAL	0	-0.015	-0.023	32.990	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.027	0.002	34.760	0.001	0.001	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.906	0.957	36.209	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.984	-0.971	39.939	0.040	0.040	0.000	0.000	0.000	0.000

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