FMO DATABASE

FMODB ID: 39QJL

Calculation Name: 2Z16-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z16

Chain ID: A

ChEMBL ID:

UniProt ID: A4PIH9

Base Structure: X-ray

Registration Date: 2023-06-21

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1597460.861657
FMO2-HF: Nuclear repulsion	1535049.198517
FMO2-HF: Total energy	-62411.66314
FMO2-MP2: Total energy	-62591.00162

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
2.492	3.473	-0.006	-0.385	-0.59	0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.012

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	0	GLY	0	0.061	0.040	3.874	1.066	2.047	-0.006	-0.385	-0.590	0.001
4	A	1	MET	0	0.081	0.018	5.865	0.263	0.263	0.000	0.000	0.000	0.000
5	A	2	SER	0	0.000	0.025	9.229	0.071	0.071	0.000	0.000	0.000	0.000
6	A	3	LEU	0	-0.006	0.012	7.056	0.029	0.029	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.036	-0.012	6.886	0.104	0.104	0.000	0.000	0.000	0.000
8	A	5	THR	0	0.050	-0.001	10.547	0.054	0.054	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.803	-0.883	13.368	-0.424	-0.424	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.022	-0.016	11.446	0.061	0.061	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.900	-0.961	13.954	0.025	0.025	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.055	-0.028	16.377	0.026	0.026	0.000	0.000	0.000	0.000
13	A	10	TYR	0	0.006	-0.028	16.996	0.034	0.034	0.000	0.000	0.000	0.000
14	A	11	VAL	0	0.008	0.001	15.909	0.023	0.023	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.019	-0.018	19.113	0.024	0.024	0.000	0.000	0.000	0.000
16	A	13	SER	0	-0.065	-0.047	21.702	0.014	0.014	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.015	0.017	22.288	0.012	0.012	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.063	-0.007	22.680	0.011	0.011	0.000	0.000	0.000	0.000
19	A	16	PRO	0	0.046	0.028	26.168	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	SER	0	0.011	-0.013	29.156	0.004	0.004	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.052	0.026	29.868	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.029	0.010	29.359	0.000	0.000	0.000	0.000	0.000	0.000
23	A	20	LEU	0	0.017	0.000	26.378	0.006	0.006	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.869	0.939	24.911	0.062	0.062	0.000	0.000	0.000	0.000
25	A	22	ALA	0	0.038	0.027	24.081	0.000	0.000	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.798	-0.885	23.661	0.068	0.068	0.000	0.000	0.000	0.000
27	A	24	ILE	0	-0.015	-0.017	20.458	0.017	0.017	0.000	0.000	0.000	0.000
28	A	25	ALA	0	0.010	0.011	19.856	0.013	0.013	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.040	-0.023	18.787	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.840	0.907	18.337	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.027	-0.012	15.217	0.041	0.041	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.744	-0.844	14.013	0.212	0.212	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.846	-0.927	14.054	0.290	0.290	0.000	0.000	0.000	0.000
34	A	31	VAL	0	-0.062	-0.031	11.176	0.074	0.074	0.000	0.000	0.000	0.000
35	A	32	PHE	0	-0.068	-0.035	9.657	0.181	0.181	0.000	0.000	0.000	0.000
36	A	33	ALA	0	0.004	0.004	9.007	0.216	0.216	0.000	0.000	0.000	0.000
37	A	34	GLY	0	-0.032	-0.010	10.017	0.087	0.087	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.743	0.859	10.623	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.011	-0.008	13.681	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	37	THR	0	0.051	0.011	11.711	0.071	0.071	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.833	-0.906	14.313	0.113	0.113	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.021	-0.002	14.629	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.762	-0.847	17.270	0.017	0.017	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.043	0.018	21.020	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.004	0.007	15.888	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.051	-0.016	17.544	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.961	-0.984	21.492	0.032	0.032	0.000	0.000	0.000	0.000
48	A	45	TRP	0	-0.003	0.003	21.488	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	46	LEU	0	0.008	0.009	19.572	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.905	0.958	23.941	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.026	-0.029	26.730	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.847	0.939	25.568	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.038	0.025	28.579	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	51	ILE	0	0.019	0.005	30.051	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.035	-0.015	24.634	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	53	SER	0	0.051	0.013	27.635	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	PRO	0	0.041	-0.003	27.132	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.063	0.035	24.310	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	THR	0	0.019	0.030	23.541	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.835	0.918	22.339	0.014	0.014	0.000	0.000	0.000	0.000
61	A	58	GLY	0	-0.010	-0.010	21.657	0.006	0.006	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.018	0.007	18.508	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	60	LEU	0	0.032	0.014	17.572	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	61	GLY	0	0.019	0.002	17.079	0.022	0.022	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.037	-0.019	14.059	0.017	0.017	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.040	0.017	12.983	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	64	PHE	0	0.051	0.020	12.105	0.023	0.023	0.000	0.000	0.000	0.000
68	A	65	THR	0	-0.033	-0.036	12.383	0.072	0.072	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.077	-0.025	8.989	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.049	-0.039	7.707	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.018	0.009	8.477	0.326	0.326	0.000	0.000	0.000	0.000
72	A	69	PRO	0	-0.004	-0.002	7.896	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.053	-0.030	9.286	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.696	-0.818	12.617	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.803	0.885	13.910	0.052	0.052	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.045	0.020	17.848	0.018	0.018	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.024	-0.016	19.321	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.047	0.018	20.729	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.752	0.890	18.524	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.897	0.916	20.981	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.908	0.939	22.803	0.043	0.043	0.000	0.000	0.000	0.000
82	A	79	PHE	0	-0.006	-0.013	22.488	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.045	0.036	19.306	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	81	GLN	0	0.023	-0.010	21.907	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.046	-0.016	24.323	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.015	0.018	24.397	0.001	0.001	0.000	0.000	0.000	0.000
87	A	84	LEU	0	-0.029	0.000	20.319	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.057	-0.045	24.815	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.008	-0.008	27.630	0.004	0.004	0.000	0.000	0.000	0.000
90	A	87	ASN	0	-0.015	-0.026	28.766	0.001	0.001	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.042	0.034	30.896	0.001	0.001	0.000	0.000	0.000	0.000
92	A	89	ASH	0	-0.011	0.000	31.835	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	PRO	0	0.052	0.032	31.942	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	91	ASN	0	0.085	0.029	32.622	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	92	ASN	0	0.025	0.030	28.978	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	93	MET	0	0.030	0.014	27.842	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.846	-0.914	28.212	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.872	0.931	28.484	0.145	0.145	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.059	0.037	24.298	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.003	0.000	24.048	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	98	LYS	1	0.764	0.868	24.948	0.114	0.114	0.000	0.000	0.000	0.000
102	A	99	LEU	0	0.009	0.040	21.211	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	100	TYR	0	0.062	-0.003	17.499	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.924	0.962	19.952	0.141	0.141	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.882	0.936	21.264	0.213	0.213	0.000	0.000	0.000	0.000
106	A	103	LEU	0	0.088	0.035	16.652	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.864	0.935	15.865	0.260	0.260	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.847	0.927	16.654	0.252	0.252	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.795	-0.881	15.157	-0.489	-0.489	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.045	-0.037	10.501	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	108	THR	0	-0.001	0.010	10.408	-0.173	-0.173	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.012	-0.017	11.222	0.083	0.083	0.000	0.000	0.000	0.000
113	A	110	HIS	0	0.026	-0.004	12.830	0.109	0.109	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.039	0.041	15.500	0.062	0.062	0.000	0.000	0.000	0.000
115	A	112	ALA	0	-0.042	-0.029	14.924	0.055	0.055	0.000	0.000	0.000	0.000
116	A	113	LYS	1	0.792	0.888	16.744	0.349	0.349	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.897	-0.939	18.553	-0.213	-0.213	0.000	0.000	0.000	0.000
118	A	115	VAL	0	-0.063	-0.038	19.911	0.036	0.036	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.023	-0.020	19.997	0.032	0.032	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.044	0.021	21.930	0.029	0.029	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.050	-0.002	24.448	0.024	0.024	0.000	0.000	0.000	0.000
122	A	119	TYR	0	-0.108	-0.068	25.140	0.020	0.020	0.000	0.000	0.000	0.000
123	A	120	SER	0	0.057	0.024	27.162	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	THR	0	0.070	0.016	25.612	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.018	0.008	25.576	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.046	-0.030	26.489	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.008	0.014	21.896	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.031	0.018	21.548	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	126	SER	0	0.033	0.017	22.316	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	127	CYS	0	-0.029	-0.017	19.543	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.005	0.027	17.335	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.059	0.033	18.618	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	130	LEU	0	-0.085	-0.045	20.891	0.006	0.006	0.000	0.000	0.000	0.000
134	A	131	ILE	0	0.040	0.019	14.447	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	TYR	0	0.013	0.019	16.117	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.018	-0.008	17.072	0.009	0.009	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.823	0.906	17.199	0.204	0.204	0.000	0.000	0.000	0.000
138	A	135	MET	0	0.070	0.060	12.006	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	136	GLY	0	0.044	0.030	10.404	0.029	0.029	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.119	-0.059	11.426	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.036	0.005	12.283	0.078	0.078	0.000	0.000	0.000	0.000
142	A	139	THR	0	0.037	0.023	7.899	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	140	THR	0	0.047	0.007	5.063	0.054	0.054	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.805	-0.891	7.275	-1.275	-1.275	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.011	0.002	9.148	0.245	0.245	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.044	-0.022	10.852	0.135	0.135	0.000	0.000	0.000	0.000
147	A	144	PHE	0	0.031	-0.004	7.039	0.129	0.129	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.071	0.041	12.433	0.082	0.082	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.035	-0.011	14.989	0.076	0.076	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.005	0.000	14.447	0.057	0.057	0.000	0.000	0.000	0.000
151	A	148	CYS	0	-0.017	0.017	15.326	0.051	0.051	0.000	0.000	0.000	0.000
152	A	149	ALA	0	0.061	0.040	18.011	0.032	0.032	0.000	0.000	0.000	0.000
153	A	150	THR	0	-0.067	-0.060	20.146	0.035	0.035	0.000	0.000	0.000	0.000
154	A	151	CYS	0	-0.084	-0.049	19.455	0.028	0.028	0.000	0.000	0.000	0.000
155	A	152	GLU	-1	-0.723	-0.843	21.985	-0.228	-0.228	0.000	0.000	0.000	0.000
156	A	153	GLN	0	0.059	0.032	23.792	0.022	0.022	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.066	-0.026	23.974	0.014	0.014	0.000	0.000	0.000	0.000
158	A	155	ALA	0	0.028	0.024	25.632	0.012	0.012	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.891	-0.938	27.513	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.168	-0.096	29.790	0.011	0.011	0.000	0.000	0.000	0.000
161	A	158	GLN	0	-0.097	-0.046	28.369	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:-2:SER)