FMO DATABASE

FMODB ID: 14MRZ

Calculation Name: 3KU7-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3KU7

Chain ID: A

ChEMBL ID:
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UniProt ID: O25099

Base Structure: X-ray

Registration Date: 2023-06-19

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	-351631.613035
FMO2-HF: Nuclear repulsion	325907.324032
FMO2-HF: Total energy	-25724.289003
FMO2-MP2: Total energy	-25799.282569

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
0.097	4.692	0.094	-2.268	-2.423	0.005

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.041

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

Sort

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	15	THR	0	-0.026	-0.028	3.293	-1.200	2.316	0.010	-1.919	-1.608	0.005
4	A	16	ALA	0	0.027	0.029	2.908	-0.155	0.672	0.086	-0.232	-0.682	0.000
5	A	17	THR	0	0.021	0.017	4.346	-1.141	-1.119	-0.001	-0.025	0.004	0.000
6	A	18	ASP	-1	-0.845	-0.900	6.818	-1.476	-1.476	0.000	0.000	0.000	0.000
7	A	19	ARG	1	0.811	0.876	3.798	4.269	4.499	-0.001	-0.092	-0.137	0.000
8	A	20	LEU	0	-0.015	0.001	11.085	0.039	0.039	0.000	0.000	0.000	0.000
9	A	21	LYS	1	0.806	0.898	14.326	0.447	0.447	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.004	0.000	16.233	0.027	0.027	0.000	0.000	0.000	0.000
11	A	23	ILE	0	0.002	-0.002	19.120	0.001	0.001	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.012	-0.011	22.099	0.008	0.008	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.004	0.011	25.767	0.009	0.009	0.000	0.000	0.000	0.000
14	A	26	LYS	1	0.789	0.877	27.304	0.102	0.102	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.809	-0.899	31.029	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.866	0.930	31.248	0.083	0.083	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.028	-0.028	33.626	0.005	0.005	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.045	-0.014	35.823	0.004	0.004	0.000	0.000	0.000	0.000
19	A	31	ASN	0	-0.010	-0.005	36.310	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	32	LEU	0	0.004	0.001	34.336	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	PRO	0	0.067	0.029	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	34	TYR	0	0.017	0.013	34.548	0.002	0.002	0.000	0.000	0.000	0.000
23	A	35	MET	0	0.018	0.008	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.766	-0.847	29.745	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.867	-0.910	30.571	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	38	MET	0	0.008	0.003	30.183	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.846	0.907	24.275	0.126	0.126	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.799	0.868	26.705	0.090	0.090	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.918	-0.953	27.947	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	42	ILE	0	0.002	-0.004	24.794	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.012	-0.004	21.538	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.045	0.030	23.985	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.028	-0.020	26.262	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	ILE	0	0.034	0.009	20.368	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	47	GLN	0	-0.032	-0.001	21.167	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.910	0.967	22.733	0.158	0.158	0.000	0.000	0.000	0.000
37	A	49	TYR	0	-0.060	-0.033	23.699	0.015	0.015	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.020	-0.045	18.269	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.865	0.939	19.070	0.200	0.200	0.000	0.000	0.000	0.000
40	A	52	SER	0	0.005	0.001	15.972	0.027	0.027	0.000	0.000	0.000	0.000
41	A	53	SER	0	-0.005	-0.011	17.515	0.030	0.030	0.000	0.000	0.000	0.000
42	A	54	ASP	-1	-0.924	-0.947	12.702	-0.354	-0.354	0.000	0.000	0.000	0.000
43	A	55	ILE	0	-0.004	-0.010	15.388	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	56	HIS	0	0.014	0.023	15.167	0.056	0.056	0.000	0.000	0.000	0.000
45	A	57	PHE	0	-0.001	-0.019	17.378	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	58	LYS	1	0.794	0.896	16.298	0.327	0.327	0.000	0.000	0.000	0.000
47	A	59	THR	0	0.029	-0.001	21.708	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.029	-0.002	23.201	0.007	0.007	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.891	-0.921	18.948	-0.178	-0.178	0.000	0.000	0.000	0.000
50	A	62	SER	0	-0.057	-0.041	21.085	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	63	ASN	0	0.004	-0.003	22.430	0.029	0.029	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.009	-0.008	25.462	0.002	0.002	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.004	0.002	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.003	-0.004	28.147	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.777	-0.862	27.493	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	68	THR	0	-0.017	-0.027	22.656	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	69	ILE	0	-0.006	0.010	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.835	-0.915	17.402	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.025	-0.019	18.304	0.019	0.019	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.773	-0.859	12.660	-0.443	-0.443	0.000	0.000	0.000	0.000
61	A	73	ILE	0	-0.009	-0.014	14.308	0.066	0.066	0.000	0.000	0.000	0.000
62	A	74	ILE	0	0.050	0.031	9.984	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.042	-0.014	11.953	0.144	0.144	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.014	0.003	12.515	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)