FMO DATABASE

FMODB ID: JQMN9

Calculation Name: 4CZD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CZD

Chain ID: B

ChEMBL ID:

UniProt ID: B8J364

Base Structure: X-ray

Registration Date: 2023-09-20

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330895.579631
FMO2-HF: Nuclear repulsion	1267173.048762
FMO2-HF: Total energy	-63722.530869
FMO2-MP2: Total energy	-63905.280475

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-17.368	-7.35	8.302	-5.018	-13.3	-0.022

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

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	B	3	HIS	0	0.009	0.004	3.572	-2.989	-0.747	-0.004	-0.978	-1.260	0.002
4	B	4	GLN	0	-0.083	-0.020	2.797	-3.303	-2.021	1.024	-0.629	-1.677	0.001
5	B	5	PHE	0	-0.007	-0.003	3.019	-1.521	0.067	0.667	-0.459	-1.796	0.001
6	B	6	SER	0	0.040	-0.001	5.243	-0.685	-0.685	0.000	0.000	0.000	0.000
7	B	7	PRO	0	0.010	-0.017	6.525	-0.269	-0.269	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.794	-0.878	7.885	-0.411	-0.411	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.737	-0.863	7.127	0.346	0.346	0.000	0.000	0.000	0.000
10	B	10	GLN	0	-0.072	-0.056	2.796	-1.840	-0.825	0.196	-0.311	-0.900	-0.002
11	B	11	ALA	0	-0.035	-0.010	5.589	-0.315	-0.315	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.053	0.028	9.113	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.029	-0.025	5.413	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.863	0.942	5.911	1.591	1.591	0.000	0.000	0.000	0.000
15	B	15	ILE	0	0.004	0.015	8.314	0.043	0.043	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.005	-0.009	9.294	0.046	0.046	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.082	-0.030	6.298	-0.365	-0.365	0.000	0.000	0.000	0.000
18	B	18	ALA	0	-0.071	-0.022	9.450	0.049	0.049	0.000	0.000	0.000	0.000
19	B	19	ASN	0	-0.051	-0.045	12.817	0.099	0.099	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.004	0.015	15.471	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.010	0.000	16.467	0.007	0.007	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.944	-0.971	19.479	-0.215	-0.215	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.046	-0.050	22.860	0.025	0.025	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.008	-0.015	24.321	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.015	0.006	24.442	0.017	0.017	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.020	0.023	19.246	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	27	TYR	0	0.001	-0.031	16.952	-0.034	-0.034	0.000	0.000	0.000	0.000
28	B	28	ALA	0	0.037	0.026	18.840	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.775	-0.866	20.262	-0.233	-0.233	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.045	-0.029	13.865	-0.032	-0.032	0.000	0.000	0.000	0.000
31	B	31	ALA	0	-0.045	-0.023	15.802	-0.029	-0.029	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.940	-0.967	17.189	-0.217	-0.217	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.048	-0.018	15.949	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.080	-0.034	12.298	-0.046	-0.046	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.011	0.013	13.543	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	36	MET	0	-0.053	-0.028	11.323	0.026	0.026	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.011	-0.010	16.316	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.835	-0.946	17.733	-0.119	-0.119	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.000	-0.009	18.997	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	GLN	0	0.047	0.040	15.288	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.033	0.036	14.329	0.024	0.024	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.028	-0.011	14.936	0.013	0.013	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.835	-0.875	14.807	0.257	0.257	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.015	0.019	8.828	0.054	0.054	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.042	-0.036	11.357	0.044	0.044	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.023	-0.018	13.404	0.009	0.009	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.757	0.829	10.207	-0.410	-0.410	0.000	0.000	0.000	0.000
48	B	48	LEU	0	0.005	-0.001	7.555	0.064	0.064	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.938	0.975	10.916	-0.020	-0.020	0.000	0.000	0.000	0.000
50	B	50	ALA	0	-0.064	-0.024	13.512	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	51	SER	0	0.012	0.002	10.512	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.000	0.012	12.344	0.030	0.030	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.056	-0.021	6.909	-0.037	-0.037	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.028	0.000	7.690	-0.246	-0.246	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.970	0.976	9.953	0.367	0.367	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.885	0.921	12.493	0.255	0.255	0.000	0.000	0.000	0.000
57	B	57	PHE	0	0.054	0.033	12.547	-0.050	-0.050	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.033	0.006	15.108	0.045	0.045	0.000	0.000	0.000	0.000
59	B	59	ALA	0	0.026	0.031	17.285	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.005	0.005	16.486	0.028	0.028	0.000	0.000	0.000	0.000
61	B	61	ILE	0	0.001	0.000	19.504	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.964	0.969	23.043	0.232	0.232	0.000	0.000	0.000	0.000
63	B	63	HIS	0	0.008	0.011	24.325	0.011	0.011	0.000	0.000	0.000	0.000
64	B	64	GLN	0	0.073	0.019	24.670	0.006	0.006	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.915	0.962	27.426	0.091	0.091	0.000	0.000	0.000	0.000
66	B	66	THR	0	-0.015	0.006	27.015	0.010	0.010	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.039	0.023	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	DTR	0	-0.051	-0.024	28.005	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.015	-0.008	30.350	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	HIS	0	0.052	0.004	30.925	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.032	-0.011	26.529	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.043	0.016	29.591	0.002	0.002	0.000	0.000	0.000	0.000
73	B	73	MET	0	0.001	0.026	24.262	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.016	-0.008	28.430	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.039	0.036	28.926	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	TRP	0	0.003	-0.027	30.245	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.821	0.898	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	VAL	0	-0.031	-0.016	30.464	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	79	THR	0	0.004	-0.010	33.506	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.026	-0.018	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	ASP	-1	-0.868	-0.903	32.842	0.044	0.044	0.000	0.000	0.000	0.000
82	B	82	GLN	0	0.007	0.000	34.839	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	VAL	0	-0.004	0.005	28.193	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.863	-0.925	29.198	0.065	0.065	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.817	-0.887	30.433	0.017	0.017	0.000	0.000	0.000	0.000
86	B	86	CYS	0	-0.046	-0.033	32.612	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.022	0.008	28.662	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	88	ARG	1	0.914	0.950	29.157	-0.036	-0.036	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.801	0.884	30.153	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.009	0.002	30.476	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	91	ALA	0	-0.062	-0.039	27.246	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.918	-0.949	29.008	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	93	HIS	0	-0.084	-0.041	31.829	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.023	0.005	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	HIS	0	-0.062	-0.029	30.684	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	ILE	0	-0.004	0.005	27.498	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	97	SER	0	-0.010	-0.003	23.354	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.050	-0.011	18.844	0.008	0.008	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.068	0.040	23.465	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.073	-0.036	18.392	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	101	TYR	0	0.022	-0.017	23.265	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.821	0.904	17.951	0.068	0.068	0.000	0.000	0.000	0.000
103	B	103	PRO	0	0.024	0.014	23.470	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	SER	0	-0.043	-0.030	25.198	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.006	-0.002	27.839	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	106	ALA	0	-0.010	-0.002	29.113	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.005	-0.010	30.936	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	108	ASP	-1	-0.947	-0.964	33.136	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	109	TRP	0	-0.037	-0.030	27.839	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	110	PRO	0	0.041	0.028	31.128	0.005	0.005	0.000	0.000	0.000	0.000
111	B	111	TYR	0	-0.036	-0.012	30.572	0.004	0.004	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.743	-0.851	27.723	0.041	0.041	0.000	0.000	0.000	0.000
113	B	113	MET	0	0.012	0.026	26.984	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	TYR	0	-0.066	-0.028	24.825	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	115	THR	0	0.065	0.037	26.146	0.003	0.003	0.000	0.000	0.000	0.000
116	B	116	MET	0	-0.092	-0.041	24.281	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.039	0.020	26.822	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	HIS	1	0.820	0.889	25.489	0.107	0.107	0.000	0.000	0.000	0.000
119	B	119	GLY	0	0.072	0.040	30.692	0.009	0.009	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.825	0.884	33.570	0.057	0.057	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.009	-0.005	36.149	0.001	0.001	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.769	-0.877	36.827	-0.071	-0.071	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.026	0.002	38.412	0.002	0.002	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.813	-0.880	37.165	-0.061	-0.061	0.000	0.000	0.000	0.000
125	B	125	CYS	0	-0.028	-0.003	34.399	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.009	-0.015	36.012	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.040	0.029	38.586	0.004	0.004	0.000	0.000	0.000	0.000
128	B	128	VAL	0	0.013	0.009	33.376	0.004	0.004	0.000	0.000	0.000	0.000
129	B	129	VAL	0	-0.004	0.002	34.949	0.004	0.004	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.801	-0.886	36.934	-0.020	-0.020	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.793	-0.870	37.575	-0.024	-0.024	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.008	0.016	33.616	0.004	0.004	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.794	0.889	36.762	0.026	0.026	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.820	0.908	39.718	0.022	0.022	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.061	-0.044	37.669	0.003	0.003	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.034	-0.022	34.618	0.004	0.004	0.000	0.000	0.000	0.000
137	B	137	SER	0	0.008	0.009	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.010	0.015	32.540	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.988	0.982	37.026	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.835	-0.898	38.152	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	141	HIS	0	-0.040	-0.039	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.034	0.026	32.755	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	ILE	0	-0.016	-0.013	32.438	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.020	-0.003	27.753	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	145	ARG	1	0.909	0.923	29.681	0.056	0.056	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.009	0.007	27.926	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	147	LEU	0	0.022	0.013	29.720	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.953	0.950	28.859	0.154	0.154	0.000	0.000	0.000	0.000
149	B	149	GLU	-1	-0.840	-0.879	23.571	-0.250	-0.250	0.000	0.000	0.000	0.000
150	B	150	LEU	0	0.010	-0.002	23.707	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.966	0.979	15.719	0.489	0.489	0.000	0.000	0.000	0.000
152	B	152	LYS	1	0.848	0.910	18.856	0.277	0.277	0.000	0.000	0.000	0.000
153	B	153	THR	0	-0.020	-0.012	13.790	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	154	SER	0	0.027	0.026	12.243	0.081	0.081	0.000	0.000	0.000	0.000
155	B	155	MET	0	-0.031	-0.017	5.727	0.121	0.121	0.000	0.000	0.000	0.000
156	B	156	THR	0	0.002	0.006	7.061	0.087	0.087	0.000	0.000	0.000	0.000
157	B	157	TYR	0	-0.009	-0.015	2.445	-0.505	0.106	0.928	-0.346	-1.193	0.000
158	B	158	PHE	0	0.027	0.021	2.696	-9.238	-6.184	5.489	-2.271	-6.271	-0.024
159	B	159	THR	0	0.057	0.033	4.019	1.016	1.242	0.002	-0.024	-0.203	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)