FMO DATABASE

FMODB ID: LZQ29

Calculation Name: 1OPS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OPS

Chain ID: A

ChEMBL ID:

UniProt ID: P19608

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	64
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-341229.640798
FMO2-HF: Nuclear repulsion	316490.96919
FMO2-HF: Total energy	-24738.671607
FMO2-MP2: Total energy	-24806.621573

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.344	-0.356	-0.01	-0.855	-1.122	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	4	SER	0	0.040	0.014	3.832	0.221	1.700	-0.021	-0.688	-0.769	0.002
4	A	5	VAL	0	-0.001	0.000	6.722	0.147	0.147	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.021	-0.007	10.174	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.032	0.026	12.600	0.073	0.073	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.028	0.014	16.160	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.068	-0.047	18.112	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.021	0.012	20.809	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.012	0.006	18.704	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.030	0.012	23.238	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	MET	0	0.009	0.020	25.323	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.023	-0.011	25.529	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.012	-0.003	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.012	-0.012	23.609	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.011	-0.006	17.128	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.037	-0.011	20.383	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.064	0.002	16.891	0.023	0.023	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.013	0.017	16.868	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.023	0.033	18.769	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.030	0.002	13.388	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.821	-0.884	12.232	0.504	0.504	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.031	0.016	7.856	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.813	0.884	7.928	-0.506	-0.506	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.031	0.021	3.596	-0.294	0.138	0.012	-0.153	-0.291	0.000
26	A	27	THR	0	-0.043	-0.022	5.674	0.169	0.169	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.018	0.012	7.034	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.033	0.004	9.718	0.108	0.108	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.003	0.028	4.224	-0.102	-0.025	-0.001	-0.014	-0.062	0.000
30	A	31	GLY	0	0.014	-0.006	7.619	0.139	0.139	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.051	-0.006	8.388	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.057	0.024	5.510	0.218	0.218	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.003	-0.021	5.624	-0.436	-0.436	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.011	-0.009	5.854	-0.533	-0.533	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.844	-0.908	7.467	0.411	0.411	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.012	0.009	10.081	-0.390	-0.390	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.035	0.009	11.998	-0.183	-0.183	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.030	-0.009	13.883	-0.202	-0.202	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.033	-0.018	12.828	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.030	-0.015	16.530	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.006	0.011	18.751	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.869	0.947	18.247	-0.482	-0.482	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.047	0.026	21.471	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.031	0.033	19.368	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.062	-0.059	21.643	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.046	0.002	22.180	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.046	0.001	23.469	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.001	0.004	18.085	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.048	0.015	20.927	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.894	0.927	19.451	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.028	-0.021	16.432	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.022	0.029	15.731	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.019	-0.003	10.441	0.098	0.098	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.003	-0.008	12.741	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	56	MET	0	0.026	0.002	12.087	0.068	0.068	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.059	0.012	12.115	0.029	0.029	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.020	-0.009	14.773	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	MET	0	0.003	0.046	17.265	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.021	0.023	16.306	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.853	0.913	18.980	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.001	-0.020	21.641	0.028	0.028	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.049	-0.044	11.441	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.013	0.007	16.920	0.034	0.034	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.017	0.009	18.276	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)