FMO DATABASE

FMODB ID: Z2M9N

Calculation Name: 1K78-I-Xray314

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K78

Chain ID: I

ChEMBL ID:

UniProt ID: P27577

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-317130.757341
FMO2-HF: Nuclear repulsion	293858.010977
FMO2-HF: Total energy	-23272.746364
FMO2-MP2: Total energy	-23340.609483

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(I:83:ACE )

Summations of interaction energy for fragment #1(I:83:ACE )

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.
2.282	3.118	-0.005	-0.414	-0.417	0

Interaction energy analysis for fragmet #1(I:83:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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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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].
3	I	85	GLY	0	0.017	0.019	3.843	1.001	1.837	-0.005	-0.414	-0.417
4	I	86	SER	0	-0.020	-0.013	7.070	0.175	0.175	0.000	0.000	0.000
5	I	87	LYS	1	0.972	0.983	10.444	0.609	0.609	0.000	0.000	0.000
6	I	88	PRO	0	-0.005	-0.007	13.134	0.051	0.051	0.000	0.000	0.000
7	I	89	LYS	1	1.002	0.994	16.649	0.220	0.220	0.000	0.000	0.000
8	I	90	VAL	0	0.057	0.058	19.577	0.015	0.015	0.000	0.000	0.000
9	I	91	ALA	0	-0.013	0.007	18.920	0.011	0.011	0.000	0.000	0.000
10	I	92	THR	0	-0.005	-0.009	20.200	-0.011	-0.011	0.000	0.000	0.000
11	I	93	PRO	0	0.071	0.011	19.920	0.015	0.015	0.000	0.000	0.000
12	I	94	LYS	1	1.020	1.018	22.392	0.146	0.146	0.000	0.000	0.000
13	I	95	VAL	0	0.022	0.016	24.540	0.011	0.011	0.000	0.000	0.000
14	I	96	VAL	0	-0.022	-0.031	21.108	0.010	0.010	0.000	0.000	0.000
15	I	97	GLU	-1	-0.923	-0.952	24.548	-0.100	-0.100	0.000	0.000	0.000
16	I	98	LYS	1	0.928	0.976	27.145	0.089	0.089	0.000	0.000	0.000
17	I	99	ILE	0	-0.026	-0.001	25.549	0.008	0.008	0.000	0.000	0.000
18	I	100	ALA	0	-0.001	-0.002	27.485	0.008	0.008	0.000	0.000	0.000
19	I	101	GLU	-1	-0.928	-0.970	29.399	-0.064	-0.064	0.000	0.000	0.000
20	I	102	TYR	0	-0.091	-0.118	32.273	0.005	0.005	0.000	0.000	0.000
21	I	103	LYS	1	0.913	0.961	30.436	0.058	0.058	0.000	0.000	0.000
22	I	104	ARG	1	0.948	0.975	33.376	0.063	0.063	0.000	0.000	0.000
23	I	105	GLN	0	0.028	0.045	35.273	0.000	0.000	0.000	0.000	0.000
24	I	106	ASN	0	0.033	0.014	37.441	0.001	0.001	0.000	0.000	0.000
25	I	107	PRO	0	0.035	0.009	35.382	-0.001	-0.001	0.000	0.000	0.000
26	I	108	THR	0	-0.040	-0.018	36.000	0.000	0.000	0.000	0.000	0.000
27	I	109	MET	0	-0.054	0.008	35.172	-0.001	-0.001	0.000	0.000	0.000
28	I	110	PHE	0	0.005	-0.005	35.141	-0.001	-0.001	0.000	0.000	0.000
29	I	111	ALA	0	-0.021	-0.030	30.448	-0.003	-0.003	0.000	0.000	0.000
30	I	112	TRP	0	-0.014	-0.027	32.259	-0.006	-0.006	0.000	0.000	0.000
31	I	113	GLU	-1	-0.759	-0.856	34.382	-0.044	-0.044	0.000	0.000	0.000
32	I	114	ILE	0	-0.028	-0.015	30.083	-0.002	-0.002	0.000	0.000	0.000
33	I	115	ARG	1	0.900	0.938	30.147	0.070	0.070	0.000	0.000	0.000
34	I	116	ASP	-1	-0.851	-0.917	32.515	-0.054	-0.054	0.000	0.000	0.000
35	I	117	ARG	1	0.852	0.917	35.804	0.058	0.058	0.000	0.000	0.000
36	I	118	LEU	0	-0.057	-0.015	28.364	-0.002	-0.002	0.000	0.000	0.000
37	I	119	LEU	0	0.002	0.000	32.643	-0.005	-0.005	0.000	0.000	0.000
38	I	120	ALA	0	0.019	0.015	34.557	0.001	0.001	0.000	0.000	0.000
39	I	121	GLU	-1	-0.903	-0.924	35.593	-0.065	-0.065	0.000	0.000	0.000
40	I	122	ARG	1	0.939	0.957	35.244	0.058	0.058	0.000	0.000	0.000
41	I	123	VAL	0	-0.022	0.008	29.814	-0.004	-0.004	0.000	0.000	0.000
42	I	124	CYS	0	-0.087	-0.042	28.514	-0.013	-0.013	0.000	0.000	0.000
43	I	125	ASP	-1	-0.791	-0.887	29.931	-0.094	-0.094	0.000	0.000	0.000
44	I	126	ASN	0	-0.023	-0.021	30.609	0.000	0.000	0.000	0.000	0.000
45	I	127	ASP	-1	-0.890	-0.942	29.215	-0.084	-0.084	0.000	0.000	0.000
46	I	128	THR	0	-0.113	-0.061	25.423	-0.012	-0.012	0.000	0.000	0.000
47	I	129	VAL	0	-0.015	-0.006	26.442	-0.008	-0.008	0.000	0.000	0.000
48	I	130	PRO	0	-0.025	-0.017	24.839	-0.001	-0.001	0.000	0.000	0.000
49	I	131	SER	0	0.040	0.006	25.225	0.009	0.009	0.000	0.000	0.000
50	I	132	VAL	0	0.117	0.037	26.792	-0.004	-0.004	0.000	0.000	0.000
51	I	133	SER	0	-0.016	-0.016	24.625	0.002	0.002	0.000	0.000	0.000
52	I	134	SER	0	-0.038	-0.023	22.685	-0.008	-0.008	0.000	0.000	0.000
53	I	135	ILE	0	0.055	0.046	23.573	-0.006	-0.006	0.000	0.000	0.000
54	I	136	ASN	0	0.054	0.014	26.132	0.002	0.002	0.000	0.000	0.000
55	I	137	ARG	1	0.903	0.961	18.285	0.123	0.123	0.000	0.000	0.000
56	I	138	ILE	0	-0.014	-0.018	20.900	-0.006	-0.006	0.000	0.000	0.000
57	I	139	ILE	0	-0.003	0.000	22.847	0.002	0.002	0.000	0.000	0.000
58	I	140	ARG	1	0.892	0.950	21.751	0.071	0.071	0.000	0.000	0.000
59	I	141	THR	0	-0.092	-0.027	17.843	0.004	0.004	0.000	0.000	0.000
60	I	142	NME	0	0.043	0.032	21.162	-0.015	-0.015	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:83:ACE )