FMO DATABASE

FMODB ID: 14K6Z

Calculation Name: 1Z5S-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z5S

Chain ID: D

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2023-06-20

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-294787.309491
FMO2-HF: Nuclear repulsion	268958.276747
FMO2-HF: Total energy	-25829.032744
FMO2-MP2: Total energy	-25904.935355

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(D:2629:SER)

Summations of interaction energy for fragment #1(D:2629: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.
-9.073	-5.367	0.086	-1.91	-1.88	-0.005

Interaction energy analysis for fragmet #1(D:2629: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 : 0.006

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	D	2631	ASP	-1	-0.930	-0.953	3.073	-9.750	-6.113	0.087	-1.903	-1.821	-0.005
4	D	2632	VAL	0	-0.007	-0.005	4.843	0.646	0.715	-0.001	-0.007	-0.059	0.000
5	D	2633	LEU	0	-0.014	-0.005	8.242	0.155	0.155	0.000	0.000	0.000	0.000
6	D	2634	ILE	0	0.009	0.000	10.606	0.022	0.022	0.000	0.000	0.000	0.000
7	D	2635	VAL	0	-0.009	-0.003	14.272	0.007	0.007	0.000	0.000	0.000	0.000
8	D	2636	TYR	0	-0.008	-0.011	16.301	0.030	0.030	0.000	0.000	0.000	0.000
9	D	2637	GLU	-1	-0.933	-0.958	19.254	-0.043	-0.043	0.000	0.000	0.000	0.000
10	D	2638	LEU	0	0.010	0.003	21.540	0.001	0.001	0.000	0.000	0.000	0.000
11	D	2639	THR	0	-0.023	-0.018	24.613	0.018	0.018	0.000	0.000	0.000	0.000
12	D	2640	PRO	0	-0.008	0.002	26.849	-0.004	-0.004	0.000	0.000	0.000	0.000
13	D	2641	THR	0	0.022	0.011	30.620	0.000	0.000	0.000	0.000	0.000	0.000
14	D	2642	ALA	0	-0.011	-0.017	33.336	0.006	0.006	0.000	0.000	0.000	0.000
15	D	2643	GLU	-1	-0.900	-0.953	34.228	-0.009	-0.009	0.000	0.000	0.000	0.000
16	D	2644	GLN	0	0.040	0.011	34.266	0.003	0.003	0.000	0.000	0.000	0.000
17	D	2645	LYS	1	0.994	1.004	27.599	-0.002	-0.002	0.000	0.000	0.000	0.000
18	D	2646	ALA	0	0.006	0.016	33.410	0.007	0.007	0.000	0.000	0.000	0.000
19	D	2647	LEU	0	-0.006	-0.003	36.337	0.005	0.005	0.000	0.000	0.000	0.000
20	D	2648	ALA	0	0.021	0.008	33.973	0.003	0.003	0.000	0.000	0.000	0.000
21	D	2649	THR	0	-0.016	-0.030	33.427	0.007	0.007	0.000	0.000	0.000	0.000
22	D	2650	LYS	1	0.903	0.955	35.073	-0.005	-0.005	0.000	0.000	0.000	0.000
23	D	2651	LEU	0	-0.025	-0.016	38.522	0.002	0.002	0.000	0.000	0.000	0.000
24	D	2652	LYS	1	0.879	0.944	35.574	-0.043	-0.043	0.000	0.000	0.000	0.000
25	D	2653	LEU	0	0.024	0.038	34.709	0.004	0.004	0.000	0.000	0.000	0.000
26	D	2654	PRO	0	0.026	0.010	29.835	0.003	0.003	0.000	0.000	0.000	0.000
27	D	2655	PRO	0	0.008	-0.024	28.476	-0.007	-0.007	0.000	0.000	0.000	0.000
28	D	2656	THR	0	0.027	0.011	26.620	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	2657	PHE	0	-0.015	0.005	30.033	-0.006	-0.006	0.000	0.000	0.000	0.000
30	D	2658	PHE	0	0.041	-0.008	33.337	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	2659	CYS	0	-0.023	0.005	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	2660	TYR	0	0.014	0.017	33.292	-0.006	-0.006	0.000	0.000	0.000	0.000
33	D	2661	LYS	1	0.831	0.907	35.548	0.019	0.019	0.000	0.000	0.000	0.000
34	D	2662	ASN	0	-0.012	-0.003	33.447	0.006	0.006	0.000	0.000	0.000	0.000
35	D	2663	ARG	1	0.801	0.905	33.612	0.051	0.051	0.000	0.000	0.000	0.000
36	D	2664	PRO	0	-0.001	-0.001	34.317	0.003	0.003	0.000	0.000	0.000	0.000
37	D	2665	ASP	-1	-0.865	-0.920	36.453	-0.071	-0.071	0.000	0.000	0.000	0.000
38	D	2666	TYR	0	0.021	-0.008	39.099	0.000	0.000	0.000	0.000	0.000	0.000
39	D	2667	VAL	0	-0.030	-0.007	40.156	0.002	0.002	0.000	0.000	0.000	0.000
40	D	2668	SER	0	-0.039	-0.020	42.537	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	2669	GLU	-1	-0.866	-0.928	43.900	-0.022	-0.022	0.000	0.000	0.000	0.000
42	D	2670	GLU	-1	-0.935	-0.967	46.794	-0.016	-0.016	0.000	0.000	0.000	0.000
43	D	2671	GLU	-1	-0.928	-0.970	48.780	-0.024	-0.024	0.000	0.000	0.000	0.000
44	D	2672	GLU	-1	-1.017	-0.990	50.920	-0.009	-0.009	0.000	0.000	0.000	0.000
45	D	2673	ASP	-1	-1.008	-0.992	49.661	-0.010	-0.010	0.000	0.000	0.000	0.000
46	D	2674	ASP	-1	-0.932	-0.979	51.997	-0.008	-0.008	0.000	0.000	0.000	0.000
47	D	2675	GLU	-1	-0.863	-0.902	50.877	-0.016	-0.016	0.000	0.000	0.000	0.000
48	D	2676	ASP	-1	-0.836	-0.928	53.249	-0.004	-0.004	0.000	0.000	0.000	0.000
49	D	2677	PHE	0	-0.014	-0.011	48.684	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	2678	GLU	-1	-0.918	-0.961	52.566	-0.009	-0.009	0.000	0.000	0.000	0.000
51	D	2679	THR	0	-0.023	-0.011	54.837	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	2680	ALA	0	0.045	0.024	49.735	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	2681	VAL	0	-0.042	-0.024	49.678	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	2682	LYS	1	0.925	0.961	51.156	0.011	0.011	0.000	0.000	0.000	0.000
55	D	2683	LYS	1	0.816	0.877	50.532	0.017	0.017	0.000	0.000	0.000	0.000
56	D	2684	LEU	0	-0.012	0.018	45.443	-0.002	-0.002	0.000	0.000	0.000	0.000
57	D	2685	ASN	0	-0.093	-0.040	49.286	-0.003	-0.003	0.000	0.000	0.000	0.000
58	D	2686	GLY	0	-0.001	0.007	49.419	0.001	0.001	0.000	0.000	0.000	0.000
59	D	2687	LYS	1	0.916	0.940	45.521	0.034	0.034	0.000	0.000	0.000	0.000
60	D	2688	LEU	0	0.026	0.018	43.778	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	2689	TYR	0	-0.030	-0.018	40.115	0.001	0.001	0.000	0.000	0.000	0.000
62	D	2690	LEU	0	0.046	0.036	36.537	0.000	0.000	0.000	0.000	0.000	0.000
63	D	2691	ASP	-1	-0.892	-0.949	37.324	-0.053	-0.053	0.000	0.000	0.000	0.000
64	D	2692	GLY	0	-0.023	-0.015	39.884	0.003	0.003	0.000	0.000	0.000	0.000
65	D	2693	SER	0	-0.103	-0.043	40.334	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2629:SER)