FMO DATABASE

FMODB ID: G52M1

Calculation Name: 3CZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-679896.230746
FMO2-HF: Nuclear repulsion	641706.171232
FMO2-HF: Total energy	-38190.059515
FMO2-MP2: Total energy	-38299.591534

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:LEU)

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

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.
-13.687	-5.741	3.36	-4.292	-7.013	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.016

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	LYS	1	0.837	0.880	3.783	-2.735	-0.751	-0.016	-0.855	-1.112	0.001
4	A	4	PHE	0	0.027	0.006	6.365	0.264	0.264	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.069	-0.058	8.909	0.171	0.171	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.020	-0.015	7.982	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.023	0.005	10.274	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.076	-0.020	12.668	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.000	0.003	14.613	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.008	-0.014	17.871	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.016	0.021	15.674	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	0.006	18.541	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.010	0.000	16.211	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.000	0.010	20.058	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.051	0.034	22.086	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.017	-0.018	18.617	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.025	-0.014	17.566	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.005	0.018	12.814	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.020	-0.028	16.703	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.022	-0.020	15.164	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.017	0.010	17.308	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.807	-0.883	14.954	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.840	0.913	14.248	0.290	0.290	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.043	-0.063	13.273	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.066	-0.033	15.003	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.049	0.049	17.960	0.041	0.041	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.027	-0.010	19.824	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.042	-0.055	17.849	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.060	-0.026	17.351	0.064	0.064	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.014	0.013	18.031	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.020	0.000	15.735	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.020	-0.010	16.980	0.019	0.019	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.001	0.015	10.820	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.754	-0.868	15.101	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.016	-0.003	12.217	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.007	-0.001	14.697	0.046	0.046	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.053	-0.028	14.869	0.031	0.031	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.068	-0.034	10.450	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.013	0.023	11.670	0.045	0.045	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.028	-0.003	14.147	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.050	0.004	16.959	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.059	-0.032	18.934	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.838	-0.922	21.055	0.108	0.108	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.041	0.025	23.734	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.035	-0.015	18.981	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.005	0.002	16.037	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.872	0.937	13.931	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.055	0.024	8.929	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.010	-0.009	6.775	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.006	-0.020	11.407	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.033	0.002	13.869	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.027	-0.002	16.525	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.060	0.025	16.964	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.010	-0.006	19.919	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.920	-0.955	22.255	0.019	0.019	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.013	-0.011	23.567	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.130	-0.052	22.088	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.869	0.923	24.471	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.034	-0.036	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.015	-0.016	20.799	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.042	-0.023	21.170	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.009	0.003	16.133	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.010	-0.004	18.428	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.005	-0.005	17.828	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.013	-0.003	14.280	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.007	-0.007	11.582	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.822	-0.887	12.860	0.105	0.105	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.004	0.017	14.936	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.020	-0.017	16.529	0.041	0.041	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.030	0.008	19.851	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.817	-0.876	22.266	0.028	0.028	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.868	0.950	24.852	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.010	-0.019	26.418	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.003	-0.019	27.835	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.037	-0.019	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.001	0.010	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.038	-0.011	32.234	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.007	0.004	27.591	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.002	0.014	24.548	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.021	-0.006	24.419	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.024	0.011	19.605	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.845	0.890	17.416	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.001	0.017	11.710	0.044	0.044	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.059	0.019	8.992	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.042	0.013	9.420	0.054	0.054	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.751	-0.860	7.832	-0.860	-0.860	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.913	-0.918	5.229	0.334	0.334	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.808	0.884	3.327	-1.545	-0.593	0.048	-0.295	-0.705	0.000
89	A	91	ILE	0	0.047	0.042	4.740	-0.303	-0.166	-0.001	-0.004	-0.132	0.000
90	A	92	ALA	0	-0.004	0.005	4.463	-0.272	-0.239	-0.001	-0.014	-0.018	0.000
91	A	93	ASN	0	0.026	-0.010	6.532	0.490	0.490	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.034	-0.017	8.554	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.777	-0.877	10.042	-0.342	-0.342	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.041	0.029	13.038	0.090	0.090	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.054	-0.024	13.172	0.099	0.099	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.002	0.010	11.085	-0.145	-0.145	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.889	0.929	5.132	1.585	1.585	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.014	0.014	7.116	-0.227	-0.227	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.849	-0.908	2.481	-9.741	-4.901	3.330	-3.124	-5.046	-0.031

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