FMO DATABASE

FMODB ID: 722QK

Calculation Name: 4ZWR-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWR

Chain ID: G

ChEMBL ID:

UniProt ID: P04537

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-804429.135004
FMO2-HF: Nuclear repulsion	759177.380388
FMO2-HF: Total energy	-45251.754616
FMO2-MP2: Total energy	-45382.796844

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-13.688	-5.902	10.07	-4.828	-13.03	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.008

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	G	3	LEU	0	0.028	0.014	3.356	-2.203	0.622	0.060	-1.483	-1.402	0.000
4	G	4	GLU	-1	-0.841	-0.930	5.168	-1.504	-1.386	-0.001	-0.007	-0.109	0.000
5	G	5	ASP	-1	-0.853	-0.926	3.620	1.980	2.361	0.003	-0.049	-0.335	0.000
6	G	6	LEU	0	-0.003	-0.007	2.624	-0.342	0.423	1.967	-0.469	-2.264	0.001
7	G	7	GLN	0	0.021	-0.002	5.756	-0.416	-0.392	-0.001	-0.006	-0.017	0.000
8	G	8	GLU	-1	-0.860	-0.916	8.815	-0.089	-0.089	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.778	-0.854	6.932	2.236	2.236	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.030	0.028	8.953	-0.128	-0.128	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.841	0.920	10.555	-0.241	-0.241	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.830	0.909	10.830	-1.090	-1.090	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.771	-0.875	10.712	1.066	1.066	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.014	-0.017	14.014	-0.055	-0.055	0.000	0.000	0.000	0.000
15	G	15	PHE	0	0.041	-0.001	15.916	-0.052	-0.052	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.041	-0.011	16.949	-0.032	-0.032	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.712	-0.817	19.824	0.286	0.286	0.000	0.000	0.000	0.000
18	G	18	SER	0	0.025	-0.007	23.245	-0.013	-0.013	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.094	-0.050	26.300	-0.016	-0.016	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.827	0.889	25.765	-0.256	-0.256	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.058	0.032	26.024	0.021	0.021	0.000	0.000	0.000	0.000
22	G	22	GLN	0	0.007	0.003	25.700	0.013	0.013	0.000	0.000	0.000	0.000
23	G	23	TYR	0	0.007	0.010	20.778	0.026	0.026	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.797	-0.890	21.532	0.269	0.269	0.000	0.000	0.000	0.000
25	G	25	ALA	0	-0.007	-0.007	20.780	0.025	0.025	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.018	-0.005	21.469	0.016	0.016	0.000	0.000	0.000	0.000
27	G	27	ASN	0	0.017	-0.002	17.322	0.085	0.085	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.007	0.008	16.929	0.073	0.073	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.032	0.007	15.982	0.033	0.033	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.009	0.016	15.642	0.039	0.039	0.000	0.000	0.000	0.000
31	G	31	LEU	0	-0.018	-0.003	12.524	0.152	0.152	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.018	0.009	11.163	0.133	0.133	0.000	0.000	0.000	0.000
33	G	33	SER	0	0.018	0.010	11.299	0.067	0.067	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.802	0.889	8.386	-1.399	-1.399	0.000	0.000	0.000	0.000
35	G	35	TRP	0	-0.014	-0.036	5.042	0.597	0.597	0.000	0.000	0.000	0.000
36	G	36	LEU	0	0.019	0.023	6.833	-0.107	-0.107	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.021	-0.013	8.776	-0.125	-0.125	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.863	0.935	2.547	-5.999	-5.784	2.910	-0.656	-2.470	0.003
39	G	39	HIS	0	0.041	0.009	4.352	-0.655	-0.520	0.000	-0.024	-0.111	0.000
40	G	40	SER	0	-0.036	-0.040	5.933	-0.177	-0.177	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.018	-0.022	5.276	-0.105	-0.105	0.000	0.000	0.000	0.000
42	G	42	ILE	0	0.047	0.033	2.379	-0.395	-0.492	1.871	-0.293	-1.481	-0.003
43	G	43	LYS	1	0.935	0.968	5.184	0.060	0.081	-0.001	-0.001	-0.019	0.000
44	G	44	LYS	1	0.890	0.960	7.921	-1.681	-1.681	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.786	-0.862	6.387	0.838	0.838	0.000	0.000	0.000	0.000
46	G	46	MET	0	-0.007	-0.004	7.991	-0.118	-0.118	0.000	0.000	0.000	0.000
47	G	47	LEU	0	0.003	0.011	10.373	0.001	0.001	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.818	0.870	10.117	-0.395	-0.395	0.000	0.000	0.000	0.000
49	G	49	ILE	0	-0.016	0.007	8.797	0.000	0.000	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.803	-0.915	13.439	-0.317	-0.317	0.000	0.000	0.000	0.000
51	G	51	ALA	0	-0.042	-0.014	16.206	0.026	0.026	0.000	0.000	0.000	0.000
52	G	52	GLN	0	0.016	0.002	16.326	0.016	0.016	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.837	0.912	16.950	0.468	0.468	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.876	0.934	18.730	0.222	0.222	0.000	0.000	0.000	0.000
55	G	55	VAL	0	0.013	0.015	21.554	0.014	0.014	0.000	0.000	0.000	0.000
56	G	56	ALA	0	0.019	0.004	20.659	0.008	0.008	0.000	0.000	0.000	0.000
57	G	57	LEU	0	-0.013	-0.011	22.609	0.000	0.000	0.000	0.000	0.000	0.000
58	G	58	LYS	1	0.818	0.902	24.331	0.128	0.128	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.036	0.014	25.581	0.008	0.008	0.000	0.000	0.000	0.000
60	G	60	ARG	1	0.765	0.878	24.991	0.232	0.232	0.000	0.000	0.000	0.000
61	G	61	LEU	0	-0.016	0.006	27.553	0.001	0.001	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.789	-0.895	30.387	-0.113	-0.113	0.000	0.000	0.000	0.000
63	G	63	TYR	0	-0.054	-0.037	30.817	0.009	0.009	0.000	0.000	0.000	0.000
64	G	64	TYR	0	-0.001	0.009	32.775	-0.001	-0.001	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.087	-0.031	34.606	0.013	0.013	0.000	0.000	0.000	0.000
66	G	89	ALA	0	0.058	0.026	23.037	-0.002	-0.002	0.000	0.000	0.000	0.000
67	G	90	ASP	-1	-0.782	-0.882	24.751	-0.249	-0.249	0.000	0.000	0.000	0.000
68	G	91	LYS	1	0.878	0.927	22.658	0.295	0.295	0.000	0.000	0.000	0.000
69	G	92	ASP	-1	-0.779	-0.879	20.936	-0.351	-0.351	0.000	0.000	0.000	0.000
70	G	93	VAL	0	0.024	0.003	19.407	-0.043	-0.043	0.000	0.000	0.000	0.000
71	G	94	LEU	0	0.020	0.015	18.533	-0.041	-0.041	0.000	0.000	0.000	0.000
72	G	95	LYS	1	0.865	0.941	16.044	0.305	0.305	0.000	0.000	0.000	0.000
73	G	96	VAL	0	-0.021	-0.004	14.406	-0.124	-0.124	0.000	0.000	0.000	0.000
74	G	97	ASP	-1	-0.772	-0.884	13.832	-0.641	-0.641	0.000	0.000	0.000	0.000
75	G	98	THR	0	-0.003	-0.005	13.236	-0.076	-0.076	0.000	0.000	0.000	0.000
76	G	99	SER	0	-0.020	-0.005	9.739	-0.312	-0.312	0.000	0.000	0.000	0.000
77	G	100	LEU	0	-0.020	-0.021	9.575	-0.291	-0.291	0.000	0.000	0.000	0.000
78	G	101	GLN	0	-0.018	-0.028	10.925	-0.110	-0.110	0.000	0.000	0.000	0.000
79	G	102	TYR	0	-0.007	0.009	3.936	1.015	1.345	-0.001	-0.127	-0.203	0.000
80	G	103	TRP	0	0.013	-0.017	2.179	-3.601	-1.838	2.013	-1.255	-2.521	-0.003
81	G	104	GLY	0	0.025	0.012	6.734	0.056	0.056	0.000	0.000	0.000	0.000
82	G	105	ILE	0	0.068	0.041	8.368	0.105	0.105	0.000	0.000	0.000	0.000
83	G	106	LEU	0	-0.017	-0.002	2.209	-0.789	-0.050	1.104	-0.320	-1.523	-0.002
84	G	107	LEU	0	-0.005	-0.004	4.699	0.339	0.463	-0.001	-0.005	-0.118	0.000
85	G	108	ASP	-1	-0.875	-0.925	6.652	-0.415	-0.415	0.000	0.000	0.000	0.000
86	G	109	PHE	0	-0.023	-0.013	5.846	0.239	0.239	0.000	0.000	0.000	0.000
87	G	110	CYS	0	-0.052	-0.024	3.560	-0.064	0.379	0.147	-0.133	-0.457	-0.001
88	G	111	SER	0	-0.037	-0.026	6.244	0.274	0.274	0.000	0.000	0.000	0.000
89	G	112	GLY	0	0.029	0.015	9.878	0.098	0.098	0.000	0.000	0.000	0.000
90	G	113	ALA	0	-0.010	-0.002	7.845	0.073	0.073	0.000	0.000	0.000	0.000
91	G	114	LEU	0	-0.015	-0.009	8.988	0.081	0.081	0.000	0.000	0.000	0.000
92	G	115	ASP	-1	-0.853	-0.919	11.322	0.036	0.036	0.000	0.000	0.000	0.000
93	G	116	ALA	0	0.056	0.036	12.959	0.009	0.009	0.000	0.000	0.000	0.000
94	G	117	ILE	0	-0.010	0.005	10.874	0.006	0.006	0.000	0.000	0.000	0.000
95	G	118	LYS	1	0.829	0.914	14.711	-0.074	-0.074	0.000	0.000	0.000	0.000
96	G	119	SER	0	-0.069	-0.046	17.263	-0.018	-0.018	0.000	0.000	0.000	0.000
97	G	120	ARG	1	0.846	0.918	16.599	-0.324	-0.324	0.000	0.000	0.000	0.000
98	G	121	GLY	0	0.018	0.007	18.803	-0.003	-0.003	0.000	0.000	0.000	0.000
99	G	122	PHE	0	-0.002	0.001	20.681	-0.011	-0.011	0.000	0.000	0.000	0.000
100	G	123	ALA	0	0.021	0.012	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
101	G	124	ILE	0	-0.007	-0.002	20.506	-0.008	-0.008	0.000	0.000	0.000	0.000
102	G	125	LYS	1	0.799	0.877	24.418	-0.117	-0.117	0.000	0.000	0.000	0.000
103	G	126	HIS	0	0.046	0.015	26.609	-0.007	-0.007	0.000	0.000	0.000	0.000
104	G	127	ILE	0	-0.019	-0.015	26.308	-0.009	-0.009	0.000	0.000	0.000	0.000
105	G	128	GLN	0	-0.082	-0.054	27.431	-0.007	-0.007	0.000	0.000	0.000	0.000
106	G	129	ASP	-1	-0.764	-0.849	31.072	0.090	0.090	0.000	0.000	0.000	0.000
107	G	130	MET	0	-0.042	-0.021	31.469	-0.008	-0.008	0.000	0.000	0.000	0.000
108	G	131	ARG	1	0.882	0.947	29.368	-0.133	-0.133	0.000	0.000	0.000	0.000
109	G	132	ALA	0	-0.017	0.004	34.723	0.000	0.000	0.000	0.000	0.000	0.000
110	G	133	PHE	0	-0.046	-0.007	36.644	-0.007	-0.007	0.000	0.000	0.000	0.000

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