FMO DATABASE

FMODB ID: 3JV9L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-714391.314084
FMO2-HF: Nuclear repulsion	676904.476554
FMO2-HF: Total energy	-37486.83753
FMO2-MP2: Total energy	-37599.009638

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.
-79.464	-84.507	39.967	-18.918	-16.005	-0.01

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 : 0.009 / q_NPA : -0.017

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	-0.769	-0.864	1.634	-34.949	-37.196	20.145	-11.043	-6.854	-0.095
4	A	45	LYS	1	0.876	0.922	1.854	-45.574	-48.989	19.822	-7.647	-8.760	0.085
5	A	46	THR	0	-0.018	-0.013	3.763	0.993	1.612	0.000	-0.228	-0.391	0.000
6	A	47	ARG	1	0.830	0.903	5.591	2.495	2.495	0.000	0.000	0.000	0.000
7	A	48	GLU	-1	-0.826	-0.880	7.230	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	49	VAL	0	0.005	-0.001	7.332	0.275	0.275	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.006	0.006	9.505	0.173	0.173	0.000	0.000	0.000	0.000
10	A	51	TRP	0	0.014	-0.013	11.227	0.251	0.251	0.000	0.000	0.000	0.000
11	A	52	GLN	0	-0.081	-0.042	9.992	0.119	0.119	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.008	-0.001	13.682	0.083	0.083	0.000	0.000	0.000	0.000
13	A	54	TYR	0	0.022	0.017	15.717	0.052	0.052	0.000	0.000	0.000	0.000
14	A	55	TYR	0	0.014	-0.012	16.419	0.043	0.043	0.000	0.000	0.000	0.000
15	A	56	ALA	0	-0.018	0.010	18.265	0.046	0.046	0.000	0.000	0.000	0.000
16	A	57	SER	0	-0.056	-0.021	19.887	0.015	0.015	0.000	0.000	0.000	0.000
17	A	58	ASN	0	-0.013	-0.002	21.757	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	59	PRO	0	0.001	-0.014	25.559	0.017	0.017	0.000	0.000	0.000	0.000
19	A	60	PRO	0	-0.015	-0.014	23.047	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.816	-0.902	20.222	-0.372	-0.372	0.000	0.000	0.000	0.000
21	A	62	HIS	0	0.055	-0.004	20.644	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	63	ALA	0	-0.006	0.019	21.285	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	64	VAL	0	-0.041	-0.027	15.344	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	65	LEU	0	-0.025	-0.010	16.591	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.751	-0.831	18.422	-0.669	-0.669	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.033	-0.007	13.691	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	68	LEU	0	-0.036	-0.014	12.428	-0.192	-0.192	0.000	0.000	0.000	0.000
28	A	69	ALA	0	0.044	0.014	14.903	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	70	THR	0	-0.025	-0.004	16.725	0.017	0.017	0.000	0.000	0.000	0.000
30	A	71	PRO	0	0.022	0.015	12.992	0.039	0.039	0.000	0.000	0.000	0.000
31	A	72	VAL	0	-0.031	-0.011	14.831	0.024	0.024	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.780	0.852	17.041	0.646	0.646	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.920	-0.962	17.323	-0.869	-0.869	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.003	-0.004	16.522	0.057	0.057	0.000	0.000	0.000	0.000
35	A	76	LEU	0	-0.013	-0.014	18.672	0.069	0.069	0.000	0.000	0.000	0.000
36	A	77	LEU	0	-0.009	-0.007	21.753	0.065	0.065	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.039	-0.020	20.654	0.046	0.046	0.000	0.000	0.000	0.000
38	A	79	ARG	1	0.796	0.888	19.813	0.600	0.600	0.000	0.000	0.000	0.000
39	A	80	PHE	0	0.023	0.004	23.487	0.033	0.033	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.019	0.008	26.323	0.030	0.030	0.000	0.000	0.000	0.000
41	A	82	GLN	0	-0.052	-0.022	27.828	0.014	0.014	0.000	0.000	0.000	0.000
42	A	83	HIS	0	-0.048	-0.019	29.671	0.016	0.016	0.000	0.000	0.000	0.000
43	A	84	GLN	0	-0.018	-0.024	32.280	0.008	0.008	0.000	0.000	0.000	0.000
44	A	85	GLY	0	-0.004	0.006	35.732	0.005	0.005	0.000	0.000	0.000	0.000
45	A	86	SER	0	-0.030	-0.030	36.583	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	87	VAL	0	0.038	0.037	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	88	VAL	0	0.006	-0.005	32.820	0.020	0.020	0.000	0.000	0.000	0.000
48	A	89	PRO	0	0.014	-0.008	31.013	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	90	ALA	0	-0.013	-0.012	30.092	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	91	ILE	0	-0.016	0.002	29.043	0.002	0.002	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.704	-0.844	27.397	-0.333	-0.333	0.000	0.000	0.000	0.000
52	A	93	LEU	0	0.004	0.012	25.971	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	94	PRO	0	-0.058	-0.031	24.381	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.830	-0.885	22.683	-0.464	-0.464	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.017	0.009	21.429	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.862	0.914	20.334	0.287	0.287	0.000	0.000	0.000	0.000
57	A	98	SER	0	-0.079	-0.021	18.176	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	99	VAL	0	0.012	-0.001	16.738	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	100	LEU	0	0.003	0.000	15.709	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	101	GLN	0	0.007	-0.008	12.613	0.009	0.009	0.000	0.000	0.000	0.000
61	A	102	GLN	0	-0.061	-0.023	12.163	0.020	0.020	0.000	0.000	0.000	0.000
62	A	103	PHE	0	-0.048	-0.016	10.292	-0.409	-0.409	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.768	-0.874	10.265	-1.362	-1.362	0.000	0.000	0.000	0.000
64	A	105	SER	0	-0.021	-0.002	12.277	0.024	0.024	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.011	0.019	14.079	0.020	0.020	0.000	0.000	0.000	0.000
66	A	107	GLY	0	0.031	0.016	17.904	0.050	0.050	0.000	0.000	0.000	0.000
67	A	108	LYS	1	0.918	0.960	18.754	0.199	0.199	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.745	0.858	10.717	0.692	0.692	0.000	0.000	0.000	0.000
69	A	110	TRP	0	0.016	-0.011	15.659	0.011	0.011	0.000	0.000	0.000	0.000
70	A	111	GLU	-1	-0.868	-0.935	19.114	-0.290	-0.290	0.000	0.000	0.000	0.000
71	A	112	ALA	0	-0.001	0.002	19.685	0.004	0.004	0.000	0.000	0.000	0.000
72	A	113	ILE	0	0.002	0.001	15.767	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	114	LEU	0	-0.010	-0.006	19.559	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	LEU	0	-0.001	-0.007	22.612	0.019	0.019	0.000	0.000	0.000	0.000
75	A	116	GLN	0	0.023	-0.001	20.874	0.037	0.037	0.000	0.000	0.000	0.000
76	A	117	VAL	0	-0.022	-0.017	20.563	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.006	-0.003	23.122	0.013	0.013	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.938	-0.954	25.891	-0.294	-0.294	0.000	0.000	0.000	0.000
79	A	120	GLY	0	-0.029	-0.008	25.605	0.006	0.006	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.106	-0.047	25.892	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	130	LEU	0	0.058	0.051	29.663	0.002	0.002	0.000	0.000	0.000	0.000
82	A	131	PRO	0	-0.022	-0.018	31.153	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	132	TYR	0	-0.002	-0.026	29.660	0.004	0.004	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.049	0.017	24.562	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	SER	0	0.029	0.001	27.962	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	135	GLU	-1	-0.846	-0.904	29.973	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.068	-0.031	26.502	0.006	0.006	0.000	0.000	0.000	0.000
88	A	137	ILE	0	0.017	0.011	24.431	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	138	ASN	0	-0.028	-0.024	26.844	0.013	0.013	0.000	0.000	0.000	0.000
90	A	139	LYS	1	0.835	0.906	29.914	0.238	0.238	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.786	-0.883	23.471	-0.362	-0.362	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.006	-0.008	25.034	0.010	0.010	0.000	0.000	0.000	0.000
93	A	142	MET	0	-0.051	-0.023	27.500	0.021	0.021	0.000	0.000	0.000	0.000
94	A	143	ILE	0	-0.070	-0.033	27.125	0.018	0.018	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.052	-0.022	22.753	0.007	0.007	0.000	0.000	0.000	0.000
96	A	145	LEU	0	-0.040	0.001	26.528	0.024	0.024	0.000	0.000	0.000	0.000

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