FMO DATABASE

FMODB ID: JQ9L9

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	OptHSide
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	-711801.314212
FMO2-HF: Nuclear repulsion	674314.508185
FMO2-HF: Total energy	-37486.806027
FMO2-MP2: Total energy	-37598.922611

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.
-52.335	-50.953	25.722	-14.537	-12.566	-0.037

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 : -0.005 / q_NPA : -0.036

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	-0.818	-0.886	1.623	-33.513	-36.118	19.948	-10.748	-6.595	-0.075
4	A	45	LYS	1	0.925	0.965	2.065	-17.325	-13.899	5.769	-3.610	-5.584	0.038
5	A	46	THR	0	-0.002	0.000	3.827	-0.641	-0.080	0.005	-0.179	-0.387	0.000
6	A	47	ARG	1	0.837	0.908	5.779	1.017	1.017	0.000	0.000	0.000	0.000
7	A	48	GLU	-1	-0.796	-0.862	7.009	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	49	VAL	0	-0.016	-0.008	7.462	0.017	0.017	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.001	0.002	9.847	0.004	0.004	0.000	0.000	0.000	0.000
10	A	51	TRP	0	0.013	-0.010	10.929	0.080	0.080	0.000	0.000	0.000	0.000
11	A	52	GLN	0	-0.085	-0.044	10.420	0.085	0.085	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.004	-0.007	14.074	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	54	TYR	0	0.016	0.019	15.921	0.000	0.000	0.000	0.000	0.000	0.000
14	A	55	TYR	0	0.007	-0.008	16.286	0.000	0.000	0.000	0.000	0.000	0.000
15	A	56	ALA	0	-0.030	0.004	18.543	0.010	0.010	0.000	0.000	0.000	0.000
16	A	57	SER	0	-0.065	-0.029	20.202	0.001	0.001	0.000	0.000	0.000	0.000
17	A	58	ASN	0	0.007	0.015	22.101	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	59	PRO	0	-0.008	-0.025	25.846	0.009	0.009	0.000	0.000	0.000	0.000
19	A	60	PRO	0	-0.009	-0.017	23.445	0.001	0.001	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.835	-0.904	20.812	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	62	HIS	0	0.066	-0.004	21.137	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	63	ALA	0	-0.002	0.019	21.497	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	64	VAL	0	-0.040	-0.019	15.728	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	65	LEU	0	-0.009	-0.005	16.930	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.745	-0.825	18.334	-0.318	-0.318	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.024	-0.001	13.854	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	68	LEU	0	-0.041	-0.020	12.307	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	69	ALA	0	0.039	0.010	14.782	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	70	THR	0	-0.035	-0.007	16.219	0.002	0.002	0.000	0.000	0.000	0.000
30	A	71	PRO	0	0.014	0.007	12.536	0.005	0.005	0.000	0.000	0.000	0.000
31	A	72	VAL	0	-0.036	-0.012	14.529	0.000	0.000	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.788	0.855	16.718	0.314	0.314	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.928	-0.965	16.907	-0.453	-0.453	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.015	-0.010	16.339	0.024	0.024	0.000	0.000	0.000	0.000
35	A	76	LEU	0	-0.017	-0.016	18.487	0.031	0.031	0.000	0.000	0.000	0.000
36	A	77	LEU	0	0.003	-0.003	21.536	0.033	0.033	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.040	-0.012	20.848	0.027	0.027	0.000	0.000	0.000	0.000
38	A	79	ARG	1	0.805	0.893	19.929	0.400	0.400	0.000	0.000	0.000	0.000
39	A	80	PHE	0	0.014	-0.002	23.339	0.017	0.017	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.033	0.013	26.353	0.019	0.019	0.000	0.000	0.000	0.000
41	A	82	GLN	0	-0.061	-0.032	27.929	0.012	0.012	0.000	0.000	0.000	0.000
42	A	83	HIS	0	-0.037	-0.004	29.546	0.007	0.007	0.000	0.000	0.000	0.000
43	A	84	GLN	0	0.000	-0.015	31.968	0.006	0.006	0.000	0.000	0.000	0.000
44	A	85	GLY	0	-0.016	-0.005	35.362	0.000	0.000	0.000	0.000	0.000	0.000
45	A	86	SER	0	-0.023	-0.022	36.173	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	87	VAL	0	0.037	0.031	32.074	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	88	VAL	0	0.012	0.000	32.398	0.012	0.012	0.000	0.000	0.000	0.000
48	A	89	PRO	0	0.004	-0.005	31.084	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	90	ALA	0	-0.015	-0.016	30.029	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	91	ILE	0	-0.006	0.002	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.709	-0.845	27.529	-0.227	-0.227	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.025	-0.005	25.864	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	94	PRO	0	-0.036	-0.023	24.145	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.833	-0.886	22.426	-0.328	-0.328	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.014	0.008	21.210	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.859	0.905	20.186	0.225	0.225	0.000	0.000	0.000	0.000
57	A	98	SER	0	-0.040	-0.007	17.741	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	99	VAL	0	-0.013	-0.007	16.443	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	100	LEU	0	0.001	0.005	15.365	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	101	GLN	0	0.005	-0.014	12.460	0.027	0.027	0.000	0.000	0.000	0.000
61	A	102	GLN	0	-0.067	-0.022	11.990	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	103	PHE	0	-0.055	-0.017	10.060	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.766	-0.878	9.834	-0.695	-0.695	0.000	0.000	0.000	0.000
64	A	105	SER	0	-0.013	0.000	12.029	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.016	0.019	13.608	0.048	0.048	0.000	0.000	0.000	0.000
66	A	107	GLY	0	0.017	0.002	17.385	0.022	0.022	0.000	0.000	0.000	0.000
67	A	108	LYS	1	0.944	0.978	18.774	0.112	0.112	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.751	0.859	10.663	0.320	0.320	0.000	0.000	0.000	0.000
69	A	110	TRP	0	0.008	-0.016	15.453	0.017	0.017	0.000	0.000	0.000	0.000
70	A	111	GLU	-1	-0.861	-0.928	18.959	-0.180	-0.180	0.000	0.000	0.000	0.000
71	A	112	ALA	0	-0.013	-0.003	19.413	0.006	0.006	0.000	0.000	0.000	0.000
72	A	113	ILE	0	0.011	0.001	15.486	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	114	LEU	0	-0.009	-0.002	19.289	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	LEU	0	0.009	0.001	22.308	0.010	0.010	0.000	0.000	0.000	0.000
75	A	116	GLN	0	0.017	0.001	20.675	0.022	0.022	0.000	0.000	0.000	0.000
76	A	117	VAL	0	-0.015	-0.018	20.240	0.001	0.001	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.007	-0.011	22.796	0.009	0.009	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.933	-0.955	25.666	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	120	GLY	0	-0.059	-0.011	25.185	0.009	0.009	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.095	-0.042	25.548	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	130	LEU	0	0.031	0.041	29.620	0.003	0.003	0.000	0.000	0.000	0.000
82	A	131	PRO	0	-0.012	-0.021	31.176	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	132	TYR	0	0.007	-0.018	29.676	0.002	0.002	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.048	0.019	24.370	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	134	SER	0	0.027	-0.006	27.980	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	135	GLU	-1	-0.866	-0.913	29.842	-0.144	-0.144	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.036	-0.026	26.306	0.003	0.003	0.000	0.000	0.000	0.000
88	A	137	ILE	0	-0.009	0.000	24.472	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	138	ASN	0	-0.017	-0.019	26.963	0.005	0.005	0.000	0.000	0.000	0.000
90	A	139	LYS	1	0.826	0.914	29.959	0.154	0.154	0.000	0.000	0.000	0.000
91	A	140	GLU	-1	-0.784	-0.888	23.588	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.009	-0.010	24.949	0.001	0.001	0.000	0.000	0.000	0.000
93	A	142	MET	0	-0.041	-0.011	27.524	0.011	0.011	0.000	0.000	0.000	0.000
94	A	143	ILE	0	-0.067	-0.037	27.134	0.008	0.008	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.060	-0.025	22.768	0.001	0.001	0.000	0.000	0.000	0.000
96	A	145	LEU	0	-0.029	0.012	26.573	0.010	0.010	0.000	0.000	0.000	0.000

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