FMO DATABASE

FMODB ID: N1Q2Q

Calculation Name: 1Z0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z0P

Chain ID: A

ChEMBL ID:

UniProt ID: Q99YR7

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-474717.14196
FMO2-HF: Nuclear repulsion	442798.172683
FMO2-HF: Total energy	-31918.969276
FMO2-MP2: Total energy	-32012.273179

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:1:MET)

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

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.
-17.871	-9.355	7.225	-4.744	-10.995	-0.035

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.000

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	3	TYR	0	0.059	0.020	2.932	-2.759	0.701	0.254	-1.881	-1.832	0.000
4	A	4	GLU	-1	-0.818	-0.905	5.598	-0.953	-0.953	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.926	0.967	2.453	-2.584	-1.386	0.540	-0.369	-1.369	0.001
6	A	6	GLU	-1	-0.892	-0.949	2.375	-11.603	-7.661	5.965	-3.940	-5.967	-0.035
7	A	7	PHE	0	-0.003	0.003	3.385	1.227	-0.155	0.054	1.712	-0.383	-0.001
8	A	8	LEU	0	-0.023	-0.021	6.733	0.075	0.075	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.828	0.918	2.737	-1.794	-0.553	0.413	-0.262	-1.393	0.000
10	A	10	ASP	-1	-0.825	-0.912	5.340	-1.564	-1.564	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.067	-0.021	6.898	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.778	-0.875	9.042	1.646	1.646	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.803	-0.903	7.214	1.051	1.051	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.012	0.005	10.231	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	-0.001	12.603	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.830	0.906	10.080	-1.324	-1.324	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.013	-0.012	13.349	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.060	-0.036	15.920	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.004	0.022	17.218	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.008	-0.006	16.452	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.019	-0.008	19.881	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.038	-0.045	21.682	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.017	0.009	22.419	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.003	0.016	24.695	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.006	0.009	26.250	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.001	0.022	27.815	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.028	0.014	29.216	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.046	-0.040	30.003	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.052	-0.046	31.811	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.015	-0.013	33.574	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.915	-0.957	35.256	0.088	0.088	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.047	-0.011	37.248	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.052	-0.041	37.808	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.061	-0.031	38.336	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-1.011	-0.997	41.164	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.869	-0.920	42.602	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.057	-0.019	44.093	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.878	-0.950	42.965	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.928	-0.963	41.213	0.036	0.036	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.937	0.959	39.204	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.034	0.030	37.034	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.909	0.936	36.265	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.795	-0.882	36.271	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.073	-0.037	33.263	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.021	0.014	31.850	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.046	0.026	31.397	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.788	0.873	30.381	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.035	-0.005	27.095	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.880	-0.950	26.639	0.161	0.161	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.013	0.011	27.557	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.800	0.889	23.718	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.032	-0.006	22.388	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.895	-0.937	23.074	0.246	0.246	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.030	0.017	23.171	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.051	-0.029	18.117	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.801	-0.921	18.796	0.437	0.437	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.024	-0.012	20.221	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.035	16.954	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	0.004	14.283	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.084	0.045	15.560	0.114	0.114	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.781	0.887	16.795	-0.377	-0.377	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.014	-0.010	10.526	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.846	-0.929	12.425	1.255	1.255	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.063	-0.042	14.690	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.004	-0.001	5.877	-0.258	-0.201	-0.001	-0.004	-0.051	0.000
66	A	66	LYS	1	0.776	0.878	9.330	-1.430	-1.430	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.057	-0.027	11.529	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.063	-0.023	13.334	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.748	0.872	14.447	-0.681	-0.681	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.009	0.002	16.295	0.044	0.044	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.030	0.005	16.549	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.027	-0.035	18.579	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.836	-0.896	20.761	0.405	0.405	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.020	0.023	21.863	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.042	0.024	19.715	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.849	-0.905	20.272	0.550	0.550	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.986	-0.983	21.974	0.350	0.350	0.000	0.000	0.000	0.000

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