FMO DATABASE

FMODB ID: NNG9Q

Calculation Name: 1Z21-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z21

Chain ID: A

ChEMBL ID:

UniProt ID: P68590

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-711537.602744
FMO2-HF: Nuclear repulsion	674051.309059
FMO2-HF: Total energy	-37486.293685
FMO2-MP2: Total energy	-37598.416028

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:42:SER)

Summations of interaction energy for fragment #1(A:42: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.
-5.6	-2.208	10.726	-5.989	-8.128	0.03

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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

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	44	GLU	-1	-0.879	-0.936	2.859	2.206	5.314	0.587	-1.442	-2.253	0.006
4	A	45	LYS	1	0.929	0.961	1.554	-8.785	-9.069	10.134	-4.367	-5.482	0.024
5	A	46	THR	0	0.008	0.008	3.603	0.140	0.708	0.005	-0.180	-0.393	0.000
6	A	47	ARG	1	0.811	0.885	5.420	0.361	0.361	0.000	0.000	0.000	0.000
7	A	48	GLU	-1	-0.816	-0.906	7.142	0.701	0.701	0.000	0.000	0.000	0.000
8	A	49	VAL	0	-0.026	-0.014	7.270	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.005	0.003	9.734	0.052	0.052	0.000	0.000	0.000	0.000
10	A	51	TRP	0	0.009	-0.007	11.134	0.004	0.004	0.000	0.000	0.000	0.000
11	A	52	GLN	0	-0.077	-0.037	10.876	0.110	0.110	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.011	-0.012	14.041	0.018	0.018	0.000	0.000	0.000	0.000
13	A	54	TYR	0	0.027	0.025	15.804	0.026	0.026	0.000	0.000	0.000	0.000
14	A	55	TYR	0	-0.034	-0.009	16.279	0.013	0.013	0.000	0.000	0.000	0.000
15	A	56	ALA	0	-0.034	0.001	18.547	0.008	0.008	0.000	0.000	0.000	0.000
16	A	57	SER	0	-0.070	-0.044	20.108	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	58	ASN	0	0.018	0.022	21.971	0.025	0.025	0.000	0.000	0.000	0.000
18	A	59	PRO	0	-0.024	-0.034	25.727	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.001	-0.012	23.315	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.844	-0.914	20.488	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	62	HIS	0	0.067	0.000	20.867	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	63	ALA	0	-0.001	0.021	21.035	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	64	VAL	0	-0.036	-0.015	15.432	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	65	LEU	0	0.000	-0.004	16.594	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.753	-0.846	18.356	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.031	-0.001	13.474	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	68	LEU	0	-0.046	-0.026	12.538	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	69	ALA	0	0.041	0.014	14.963	0.034	0.034	0.000	0.000	0.000	0.000
29	A	70	THR	0	-0.026	0.000	16.190	0.018	0.018	0.000	0.000	0.000	0.000
30	A	71	PRO	0	-0.003	0.000	12.549	0.020	0.020	0.000	0.000	0.000	0.000
31	A	72	VAL	0	-0.014	-0.004	14.830	0.044	0.044	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.809	0.892	16.765	0.149	0.149	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.940	-0.970	16.890	-0.293	-0.293	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.017	-0.012	16.313	0.015	0.015	0.000	0.000	0.000	0.000
35	A	76	LEU	0	-0.014	-0.015	18.436	0.021	0.021	0.000	0.000	0.000	0.000
36	A	77	LEU	0	0.005	-0.002	21.478	0.008	0.008	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.037	-0.010	20.840	0.004	0.004	0.000	0.000	0.000	0.000
38	A	79	ARG	1	0.894	0.958	20.006	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	80	PHE	0	0.023	0.005	23.719	0.005	0.005	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.034	0.009	26.300	0.000	0.000	0.000	0.000	0.000	0.000
41	A	82	GLN	0	-0.063	-0.025	27.877	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	83	HIS	0	-0.029	-0.002	29.507	0.000	0.000	0.000	0.000	0.000	0.000
43	A	84	GLN	0	-0.007	-0.019	31.917	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	85	GLY	0	-0.019	-0.007	35.308	0.004	0.004	0.000	0.000	0.000	0.000
45	A	86	SER	0	-0.022	-0.024	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	87	VAL	0	0.048	0.038	32.179	0.001	0.001	0.000	0.000	0.000	0.000
47	A	88	VAL	0	0.013	0.006	32.670	0.001	0.001	0.000	0.000	0.000	0.000
48	A	89	PRO	0	-0.002	-0.007	31.619	0.006	0.006	0.000	0.000	0.000	0.000
49	A	90	ALA	0	-0.020	-0.020	30.575	0.007	0.007	0.000	0.000	0.000	0.000
50	A	91	ILE	0	-0.010	0.006	29.606	0.009	0.009	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.696	-0.835	27.737	0.049	0.049	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.029	-0.007	26.227	0.004	0.004	0.000	0.000	0.000	0.000
53	A	94	PRO	0	-0.043	-0.025	24.794	0.015	0.015	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.938	-0.961	22.918	0.084	0.084	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.025	0.012	21.489	0.010	0.010	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.886	0.929	20.677	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	98	SER	0	-0.055	-0.010	18.770	0.042	0.042	0.000	0.000	0.000	0.000
58	A	99	VAL	0	0.027	0.010	16.846	0.035	0.035	0.000	0.000	0.000	0.000
59	A	100	LEU	0	-0.008	-0.006	15.728	0.018	0.018	0.000	0.000	0.000	0.000
60	A	101	GLN	0	0.016	0.005	13.619	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	102	GLN	0	-0.091	-0.041	12.335	0.107	0.107	0.000	0.000	0.000	0.000
62	A	103	PHE	0	-0.057	-0.016	10.466	0.076	0.076	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.767	-0.870	10.528	0.473	0.473	0.000	0.000	0.000	0.000
64	A	105	SER	0	-0.004	-0.007	12.764	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.025	0.024	14.436	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	107	GLY	0	0.016	0.002	18.209	0.027	0.027	0.000	0.000	0.000	0.000
67	A	108	LYS	1	0.975	0.987	19.305	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.823	0.917	11.480	-0.523	-0.523	0.000	0.000	0.000	0.000
69	A	110	TRP	0	0.027	0.002	16.306	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	111	GLU	-1	-0.873	-0.934	19.594	0.099	0.099	0.000	0.000	0.000	0.000
71	A	112	ALA	0	-0.010	-0.001	19.751	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	113	ILE	0	0.000	-0.002	15.871	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	114	LEU	0	-0.008	-0.001	19.728	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	115	LEU	0	0.008	0.000	22.841	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	116	GLN	0	0.018	-0.002	20.952	0.002	0.002	0.000	0.000	0.000	0.000
76	A	117	VAL	0	-0.026	-0.024	20.665	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.003	-0.016	23.115	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.922	-0.949	25.789	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	120	GLY	0	-0.069	-0.012	25.187	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.108	-0.046	25.556	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	130	LEU	0	-0.014	0.003	29.012	0.000	0.000	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.030	0.006	31.233	0.004	0.004	0.000	0.000	0.000	0.000
83	A	132	TYR	0	-0.016	-0.037	29.887	0.004	0.004	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.052	0.019	24.373	0.008	0.008	0.000	0.000	0.000	0.000
85	A	134	SER	0	0.027	-0.003	28.293	0.007	0.007	0.000	0.000	0.000	0.000
86	A	135	GLU	-1	-0.916	-0.951	30.153	0.032	0.032	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.029	-0.032	26.882	0.008	0.008	0.000	0.000	0.000	0.000
88	A	137	ILE	0	-0.010	0.004	24.998	0.013	0.013	0.000	0.000	0.000	0.000
89	A	138	ASN	0	0.005	-0.005	27.545	0.012	0.012	0.000	0.000	0.000	0.000
90	A	139	LYS	1	0.861	0.943	30.613	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.802	-0.914	24.375	0.144	0.144	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.009	-0.009	25.539	0.011	0.011	0.000	0.000	0.000	0.000
93	A	142	MET	0	-0.048	-0.016	28.203	0.004	0.004	0.000	0.000	0.000	0.000
94	A	143	ILE	0	-0.073	-0.039	27.910	0.003	0.003	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.074	-0.029	23.581	0.009	0.009	0.000	0.000	0.000	0.000
96	A	145	LEU	0	-0.033	0.011	27.312	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)