FMO DATABASE

FMODB ID: QVNJY

Calculation Name: 4OB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7AKQ8

Base Structure: X-ray

Registration Date: 2023-09-22

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-410861.179633
FMO2-HF: Nuclear repulsion	384657.612075
FMO2-HF: Total energy	-26203.567557
FMO2-MP2: Total energy	-26282.359982

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-1.691	2.002	0.363	-1.475	-2.581	0.004

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.002

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	5	TYR	0	0.020	0.012	3.232	-2.951	-1.030	0.052	-0.804	-1.169	0.003
4	A	6	ALA	0	0.012	-0.003	2.709	-1.025	-0.151	0.297	-0.344	-0.826	0.000
5	A	7	LYS	1	0.844	0.927	3.438	1.529	2.351	0.015	-0.326	-0.512	0.001
6	A	8	GLN	0	-0.012	-0.029	5.752	0.518	0.518	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.015	0.000	7.481	0.147	0.147	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.007	-0.001	8.364	0.100	0.100	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.003	-0.015	10.113	0.060	0.060	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.860	0.914	12.139	0.026	0.026	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.018	-0.005	11.413	0.026	0.026	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.874	0.953	12.016	0.333	0.333	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.003	0.005	16.032	0.018	0.018	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.038	0.019	17.790	0.011	0.011	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.770	0.868	17.296	0.118	0.118	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.067	-0.056	19.863	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.019	0.029	21.068	0.014	0.014	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.069	-0.031	23.730	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.006	-0.005	25.517	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.018	0.018	23.876	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.040	0.011	22.616	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.005	-0.024	17.066	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.028	-0.014	21.207	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.059	0.031	24.483	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.017	-0.007	20.654	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.832	-0.895	23.298	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.853	-0.934	24.668	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.922	0.986	25.783	0.015	0.015	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.097	-0.062	24.795	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.009	0.003	27.011	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.042	0.035	26.114	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.842	0.910	23.277	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	35	TRP	0	-0.032	-0.021	18.149	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.900	0.944	20.072	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.074	0.035	19.002	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.013	-0.002	17.320	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.052	-0.024	15.414	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.057	0.027	14.203	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.025	0.012	14.004	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.076	-0.056	11.319	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.021	-0.004	9.508	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.761	-0.847	9.280	-0.250	-0.250	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.810	0.898	9.295	0.159	0.159	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.032	0.011	5.337	-0.240	-0.240	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.842	-0.899	5.031	-0.060	0.016	-0.001	-0.001	-0.074	0.000
46	A	48	ARG	1	0.933	0.968	7.606	0.076	0.076	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.004	0.003	7.169	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.015	0.015	8.524	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.010	0.002	10.550	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.078	0.021	12.569	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.026	0.007	14.343	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.857	0.924	15.377	-0.098	-0.098	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.001	-0.007	12.077	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.021	0.010	15.568	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.780	-0.857	18.748	0.061	0.061	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.045	-0.016	15.791	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.003	0.007	18.443	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.887	-0.931	20.073	0.040	0.040	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.075	-0.047	22.098	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.073	-0.053	17.995	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.054	0.044	23.489	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.012	-0.006	20.153	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.061	0.020	21.750	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.055	0.019	16.658	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.011	-0.020	16.663	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.902	-0.935	16.378	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.031	-0.018	14.442	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.015	-0.005	11.808	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.022	0.021	8.076	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)