FMO DATABASE

FMODB ID: 39K5L

Calculation Name: 1OPS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-340934.138824
FMO2-HF: Nuclear repulsion	316195.860795
FMO2-HF: Total energy	-24738.278029
FMO2-MP2: Total energy	-24806.27281

3D Structure Molmil

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.
-3.133	-0.958	0.007	-0.975	-1.207	0.003

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 : -0.002 / q_NPA : -0.011

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	0.053	0.037	3.832	-2.932	-1.383	-0.021	-0.734	-0.794	0.002
4	A	5	VAL	0	0.005	0.006	6.722	0.596	0.596	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.026	-0.009	9.836	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.031	0.024	12.600	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.022	0.005	16.009	0.021	0.021	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.058	-0.054	18.070	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.012	0.013	20.754	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.022	0.011	18.394	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.021	0.007	22.963	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	MET	0	0.018	0.046	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.044	-0.033	25.208	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.026	-0.038	23.592	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.011	-0.011	22.883	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.013	-0.009	16.235	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.062	0.018	19.742	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.057	-0.001	16.272	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.005	0.010	16.473	0.022	0.022	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.040	0.016	18.282	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.039	-0.005	12.813	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.914	-0.945	12.161	0.435	0.435	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.021	0.012	7.994	-0.182	-0.182	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.923	0.955	7.827	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.036	0.029	3.458	-1.004	-0.437	0.029	-0.232	-0.365	0.001
26	A	27	THR	0	-0.038	-0.021	5.796	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.028	0.017	7.102	-0.436	-0.436	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.011	-0.008	9.778	0.130	0.130	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.003	0.017	4.685	-0.027	0.032	-0.001	-0.009	-0.048	0.000
30	A	31	GLY	0	0.005	-0.020	7.616	0.273	0.273	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.061	-0.005	8.421	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.057	0.024	4.946	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.004	-0.025	4.963	0.477	0.477	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.013	-0.010	5.047	0.316	0.316	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.842	-0.915	6.583	-0.743	-0.743	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.007	0.012	9.205	0.104	0.104	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.016	-0.007	11.151	0.025	0.025	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.003	0.007	13.007	0.057	0.057	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.034	-0.019	12.647	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.033	-0.010	15.631	0.036	0.036	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.009	0.008	17.909	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.877	0.955	17.885	0.318	0.318	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.024	0.007	20.639	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.020	0.032	19.027	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.076	-0.066	21.363	0.028	0.028	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.069	0.016	22.285	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.067	-0.002	23.436	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.017	0.009	18.046	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.043	0.017	20.930	0.023	0.023	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.926	0.953	19.451	-0.138	-0.138	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.037	-0.021	16.433	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.012	0.020	15.799	0.023	0.023	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.006	-0.009	10.507	0.015	0.015	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.004	-0.013	12.755	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	MET	0	0.036	0.008	12.193	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.068	0.017	12.193	0.073	0.073	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.005	-0.003	14.811	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.012	0.043	17.011	0.031	0.031	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.030	0.029	15.696	0.045	0.045	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.921	0.960	18.694	0.123	0.123	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.009	-0.028	21.035	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.057	-0.049	11.030	0.026	0.026	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.014	0.008	16.375	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.025	0.006	17.996	-0.008	-0.008	0.000	0.000	0.000	0.000

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