FMO DATABASE

FMODB ID: 94L62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-342448.716852
FMO2-HF: Nuclear repulsion	317709.969188
FMO2-HF: Total energy	-24738.747664
FMO2-MP2: Total energy	-24806.726926

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.
-2.221	0.188	0.05	-0.991	-1.469	0.001

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 : 0.010 / q_NPA : -0.005

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	0.036	0.011	3.857	0.733	2.122	-0.017	-0.619	-0.753	0.001
4	A	5	VAL	0	0.009	0.001	6.811	0.059	0.059	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.031	-0.011	10.116	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.040	0.032	12.561	0.069	0.069	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.000	-0.011	16.181	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.064	-0.038	17.907	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.023	0.013	20.645	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.016	0.009	18.613	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.029	0.011	23.096	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	MET	0	0.034	0.028	25.552	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.007	0.001	25.715	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.021	-0.012	24.246	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.004	-0.003	23.649	0.019	0.019	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.032	0.013	17.153	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.043	-0.010	19.973	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.077	0.013	16.745	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.014	0.023	17.083	0.024	0.024	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.054	0.012	18.962	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.035	0.004	13.837	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.816	-0.887	12.449	0.432	0.432	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.048	0.013	8.150	0.059	0.059	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.810	0.882	7.720	-0.380	-0.380	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.015	0.016	3.148	-0.629	0.193	0.068	-0.342	-0.548	0.000
26	A	27	THR	0	-0.042	-0.029	5.349	0.241	0.335	-0.001	-0.006	-0.087	0.000
27	A	28	ASN	0	0.003	0.001	7.199	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.056	0.017	9.901	0.089	0.089	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.011	0.031	3.987	-0.165	-0.061	0.000	-0.024	-0.081	0.000
30	A	31	GLY	0	0.016	-0.009	7.636	0.070	0.070	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.052	-0.014	8.235	0.122	0.122	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.046	0.020	5.795	0.191	0.191	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.002	-0.004	5.934	-0.584	-0.584	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.001	-0.002	6.327	-0.606	-0.606	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.825	-0.899	8.061	0.639	0.639	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.004	0.011	10.374	-0.374	-0.374	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.009	-0.002	12.328	-0.243	-0.243	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.029	-0.014	14.108	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.031	-0.021	13.165	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.028	-0.011	16.748	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.000	0.011	19.154	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.827	0.924	18.059	-0.543	-0.543	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.043	0.022	21.245	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.031	0.028	19.699	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.057	-0.059	21.540	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.021	0.001	21.929	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.039	-0.012	23.377	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.002	0.004	18.183	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.049	0.017	20.685	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.885	0.926	19.251	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.003	0.001	16.177	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.008	0.014	15.327	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.022	0.001	10.166	0.085	0.085	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.006	0.002	12.649	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	56	MET	0	0.029	0.007	11.957	0.106	0.106	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.029	-0.001	11.899	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.006	0.002	14.686	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.005	0.040	17.016	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.010	0.017	16.797	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.851	0.913	19.393	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.012	-0.021	21.674	0.030	0.030	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.026	-0.026	11.875	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.024	-0.001	17.305	0.044	0.044	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.004	0.016	18.300	-0.001	-0.001	0.000	0.000	0.000	0.000

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