FMO DATABASE

FMODB ID: 399LL

Calculation Name: 4ZWS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: C

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	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	-692551.66077
FMO2-HF: Nuclear repulsion	651758.907342
FMO2-HF: Total energy	-40792.753428
FMO2-MP2: Total energy	-40910.358014

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-12.394	-5.896	8.44	-3.742	-11.196	-0.001

Interaction energy analysis for fragmet #1(C: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 : -0.002

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	C	3	LEU	0	0.048	0.016	3.785	-0.689	1.765	-0.021	-1.201	-1.232	0.005
4	C	4	GLU	-1	-0.857	-0.938	5.804	-1.779	-1.779	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.812	-0.863	4.461	-2.869	-2.684	-0.001	-0.014	-0.170	0.000
6	C	6	LEU	0	-0.066	-0.038	2.318	-0.365	0.048	2.087	-0.403	-2.097	-0.003
7	C	7	GLN	0	0.008	-0.007	5.749	0.309	0.309	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.765	-0.869	9.285	-0.278	-0.278	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.812	-0.896	5.269	0.184	0.184	0.000	0.000	0.000	0.000
10	C	10	LEU	0	0.029	0.016	8.757	0.120	0.120	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.810	0.904	10.285	0.405	0.405	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.848	0.926	9.832	0.079	0.079	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.807	-0.895	9.747	0.264	0.264	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.014	-0.019	13.152	0.034	0.034	0.000	0.000	0.000	0.000
15	C	15	PHE	0	-0.020	0.010	15.684	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	16	ILE	0	0.004	0.011	18.470	0.026	0.026	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.777	-0.850	21.241	0.015	0.015	0.000	0.000	0.000	0.000
18	C	18	SER	0	0.013	-0.014	23.523	0.013	0.013	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.042	-0.045	26.716	0.007	0.007	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.860	0.921	22.221	-0.048	-0.048	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.067	0.031	24.486	0.012	0.012	0.000	0.000	0.000	0.000
22	C	22	GLN	0	0.023	0.004	24.860	0.016	0.016	0.000	0.000	0.000	0.000
23	C	23	TYR	0	0.001	0.002	18.101	0.009	0.009	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.772	-0.869	19.384	0.134	0.134	0.000	0.000	0.000	0.000
25	C	25	ALA	0	-0.012	-0.008	20.060	0.025	0.025	0.000	0.000	0.000	0.000
26	C	26	ALA	0	-0.025	-0.006	21.167	0.024	0.024	0.000	0.000	0.000	0.000
27	C	27	ASN	0	0.002	-0.005	15.552	0.054	0.054	0.000	0.000	0.000	0.000
28	C	28	ASN	0	0.022	0.013	16.023	0.022	0.022	0.000	0.000	0.000	0.000
29	C	29	VAL	0	0.021	0.004	15.532	0.049	0.049	0.000	0.000	0.000	0.000
30	C	30	MET	0	0.009	0.008	13.838	0.065	0.065	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.003	0.002	11.445	0.094	0.094	0.000	0.000	0.000	0.000
32	C	32	TYR	0	0.025	0.016	10.483	0.131	0.131	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.014	-0.002	11.131	0.153	0.153	0.000	0.000	0.000	0.000
34	C	34	LYS	1	0.789	0.885	6.855	-0.170	-0.170	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.028	-0.027	5.657	0.472	0.472	0.000	0.000	0.000	0.000
36	C	36	LEU	0	0.007	0.023	7.298	0.435	0.435	0.000	0.000	0.000	0.000
37	C	37	ASN	0	0.003	-0.007	7.705	0.213	0.213	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.812	0.926	2.050	-0.503	-0.755	2.805	-0.441	-2.112	0.002
39	C	39	HIS	0	0.045	0.011	4.652	0.999	1.261	0.000	-0.026	-0.235	0.000
40	C	40	SER	0	-0.034	-0.019	7.443	-0.119	-0.119	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.026	-0.035	5.431	-0.569	-0.524	-0.001	-0.009	-0.035	0.000
42	C	42	ILE	0	0.015	0.016	3.194	-1.379	-0.665	0.786	-0.260	-1.241	0.001
43	C	43	LYS	1	0.946	0.986	6.249	-2.014	-2.033	-0.001	-0.003	0.023	0.000
44	C	44	LYS	1	0.943	0.981	9.626	-1.584	-1.584	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-0.758	-0.845	6.178	0.577	0.577	0.000	0.000	0.000	0.000
46	C	46	MET	0	-0.032	-0.016	8.546	-0.358	-0.358	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.018	-0.001	10.524	-0.208	-0.208	0.000	0.000	0.000	0.000
48	C	48	ARG	1	0.791	0.857	9.967	-0.720	-0.720	0.000	0.000	0.000	0.000
49	C	49	ILE	0	-0.005	-0.002	8.549	-0.150	-0.150	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.802	-0.910	13.100	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	ALA	0	-0.021	-0.015	15.886	-0.048	-0.048	0.000	0.000	0.000	0.000
52	C	52	GLN	0	0.029	0.011	14.633	0.009	0.009	0.000	0.000	0.000	0.000
53	C	53	LYS	1	0.870	0.939	14.621	0.007	0.007	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.900	0.947	18.806	-0.181	-0.181	0.000	0.000	0.000	0.000
55	C	55	VAL	0	-0.006	0.014	21.308	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.054	0.024	21.644	-0.013	-0.013	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.054	-0.024	23.116	-0.014	-0.014	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.950	0.976	24.864	-0.128	-0.128	0.000	0.000	0.000	0.000
59	C	59	ALA	0	-0.012	0.013	26.804	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.915	0.963	22.272	0.025	0.025	0.000	0.000	0.000	0.000
61	C	97	ASP	-1	-0.830	-0.915	13.388	-0.485	-0.485	0.000	0.000	0.000	0.000
62	C	98	THR	0	-0.026	-0.037	12.340	0.000	0.000	0.000	0.000	0.000	0.000
63	C	99	SER	0	-0.023	-0.002	8.795	-0.047	-0.047	0.000	0.000	0.000	0.000
64	C	100	LEU	0	0.005	0.001	8.698	-0.118	-0.118	0.000	0.000	0.000	0.000
65	C	101	GLN	0	0.056	0.013	10.579	0.131	0.131	0.000	0.000	0.000	0.000
66	C	102	TYR	0	0.035	0.022	4.461	-0.196	-0.048	-0.001	-0.030	-0.117	0.000
67	C	103	TRP	0	0.024	-0.009	2.302	-3.282	-1.396	1.394	-0.869	-2.410	-0.004
68	C	104	GLY	0	0.029	0.019	6.791	0.657	0.657	0.000	0.000	0.000	0.000
69	C	105	ILE	0	0.012	0.016	8.324	0.189	0.189	0.000	0.000	0.000	0.000
70	C	106	LEU	0	-0.020	0.002	2.188	-0.486	0.049	1.393	-0.466	-1.463	-0.002
71	C	107	LEU	0	-0.045	-0.027	5.904	0.794	0.794	0.000	0.000	0.000	0.000
72	C	108	ASP	-1	-0.922	-0.963	8.315	0.390	0.390	0.000	0.000	0.000	0.000
73	C	109	PHE	0	0.025	0.013	7.427	-0.085	-0.085	0.000	0.000	0.000	0.000
74	C	110	CYS	0	-0.052	-0.035	5.721	0.238	0.365	0.000	-0.020	-0.107	0.000
75	C	111	SER	0	-0.011	-0.006	8.297	-0.050	-0.050	0.000	0.000	0.000	0.000
76	C	112	GLY	0	0.064	0.043	11.905	-0.082	-0.082	0.000	0.000	0.000	0.000
77	C	113	ALA	0	-0.011	0.000	9.043	-0.078	-0.078	0.000	0.000	0.000	0.000
78	C	114	LEU	0	-0.027	-0.020	10.074	-0.069	-0.069	0.000	0.000	0.000	0.000
79	C	115	ASP	-1	-0.865	-0.920	12.312	0.222	0.222	0.000	0.000	0.000	0.000
80	C	116	ALA	0	0.017	0.003	13.804	-0.055	-0.055	0.000	0.000	0.000	0.000
81	C	117	ILE	0	0.004	-0.001	10.838	-0.042	-0.042	0.000	0.000	0.000	0.000
82	C	118	LYS	1	0.858	0.930	15.105	-0.332	-0.332	0.000	0.000	0.000	0.000
83	C	119	SER	0	-0.026	-0.021	17.770	-0.036	-0.036	0.000	0.000	0.000	0.000
84	C	120	ARG	1	0.780	0.872	16.454	-0.184	-0.184	0.000	0.000	0.000	0.000
85	C	121	GLY	0	0.025	0.011	19.224	-0.019	-0.019	0.000	0.000	0.000	0.000
86	C	122	PHE	0	-0.033	-0.018	20.936	-0.013	-0.013	0.000	0.000	0.000	0.000
87	C	123	ALA	0	0.029	0.022	22.344	-0.017	-0.017	0.000	0.000	0.000	0.000
88	C	124	ILE	0	0.000	-0.002	20.582	-0.016	-0.016	0.000	0.000	0.000	0.000
89	C	125	LYS	1	0.823	0.912	24.617	-0.119	-0.119	0.000	0.000	0.000	0.000
90	C	126	HIS	0	-0.007	-0.015	26.824	-0.011	-0.011	0.000	0.000	0.000	0.000
91	C	127	ILE	0	0.043	0.022	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
92	C	128	GLN	0	-0.011	-0.009	29.014	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	129	ASP	-1	-0.827	-0.913	30.851	0.090	0.090	0.000	0.000	0.000	0.000
94	C	130	MET	0	-0.021	-0.015	31.053	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	131	ARG	1	0.847	0.934	28.843	-0.060	-0.060	0.000	0.000	0.000	0.000
96	C	132	ALA	0	-0.035	-0.020	34.770	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	133	PHE	0	-0.056	-0.017	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.935	-0.972	37.337	0.025	0.025	0.000	0.000	0.000	0.000
99	C	135	ALA	0	-0.079	-0.013	39.698	-0.003	-0.003	0.000	0.000	0.000	0.000

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