FMO DATABASE

FMODB ID: JLLN9

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	OptH
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	-691846.61004
FMO2-HF: Nuclear repulsion	651054.366856
FMO2-HF: Total energy	-40792.243184
FMO2-MP2: Total energy	-40909.820504

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.
-10.904	-7.252	13.602	-4.354	-12.902	-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 : 0.003 / 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	0.044	0.014	3.785	-0.995	1.512	-0.018	-1.251	-1.238	0.005
4	C	4	GLU	-1	-0.855	-0.936	5.631	-1.631	-1.631	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.843	-0.896	4.508	-2.651	-2.486	-0.001	-0.009	-0.156	0.000
6	C	6	LEU	0	-0.057	-0.035	2.162	0.396	-0.893	4.750	-0.558	-2.903	-0.001
7	C	7	GLN	0	-0.004	-0.014	5.530	0.342	0.342	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.894	-0.947	9.224	-0.373	-0.373	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.887	-0.946	5.226	-0.178	-0.178	0.000	0.000	0.000	0.000
10	C	10	LEU	0	0.003	-0.007	8.674	0.142	0.142	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.950	0.987	10.054	0.393	0.393	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.894	0.951	10.748	0.185	0.185	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.822	-0.926	9.771	0.077	0.077	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.029	-0.023	13.112	0.042	0.042	0.000	0.000	0.000	0.000
15	C	15	PHE	0	-0.013	0.009	15.463	0.007	0.007	0.000	0.000	0.000	0.000
16	C	16	ILE	0	-0.008	-0.004	18.367	0.024	0.024	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.795	-0.863	21.145	-0.013	-0.013	0.000	0.000	0.000	0.000
18	C	18	SER	0	-0.008	-0.020	23.546	0.012	0.012	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.037	-0.046	26.773	0.008	0.008	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.897	0.959	21.710	-0.018	-0.018	0.000	0.000	0.000	0.000
21	C	21	LEU	0	0.073	0.030	24.546	0.009	0.009	0.000	0.000	0.000	0.000
22	C	22	GLN	0	0.021	0.004	24.815	0.016	0.016	0.000	0.000	0.000	0.000
23	C	23	TYR	0	-0.002	0.004	18.768	0.008	0.008	0.000	0.000	0.000	0.000
24	C	24	GLU	-1	-0.787	-0.889	19.572	0.071	0.071	0.000	0.000	0.000	0.000
25	C	25	ALA	0	-0.005	-0.007	19.991	0.018	0.018	0.000	0.000	0.000	0.000
26	C	26	ALA	0	-0.020	-0.003	21.054	0.020	0.020	0.000	0.000	0.000	0.000
27	C	27	ASN	0	0.013	-0.002	15.605	0.050	0.050	0.000	0.000	0.000	0.000
28	C	28	ASN	0	0.018	0.017	16.027	0.013	0.013	0.000	0.000	0.000	0.000
29	C	29	VAL	0	0.021	0.006	15.343	0.035	0.035	0.000	0.000	0.000	0.000
30	C	30	MET	0	0.004	0.007	14.134	0.057	0.057	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.004	0.000	11.430	0.072	0.072	0.000	0.000	0.000	0.000
32	C	32	TYR	0	0.018	0.017	10.305	0.086	0.086	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.008	-0.001	10.814	0.152	0.152	0.000	0.000	0.000	0.000
34	C	34	LYS	1	0.809	0.917	6.907	0.006	0.006	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.014	-0.025	5.000	0.272	0.272	0.000	0.000	0.000	0.000
36	C	36	LEU	0	0.013	0.027	6.754	0.362	0.362	0.000	0.000	0.000	0.000
37	C	37	ASN	0	-0.004	-0.013	7.609	0.229	0.229	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.868	0.955	2.234	-0.369	-0.547	3.050	-0.408	-2.465	0.003
39	C	39	HIS	0	0.032	0.011	4.278	1.277	1.581	0.000	-0.033	-0.272	0.000
40	C	40	SER	0	-0.035	-0.021	6.852	0.031	0.031	0.000	0.000	0.000	0.000
41	C	41	SER	0	-0.007	-0.020	5.745	-0.438	-0.404	-0.001	-0.004	-0.028	0.000
42	C	42	ILE	0	0.016	0.021	3.035	-1.212	-0.657	1.342	-0.330	-1.567	0.000
43	C	43	LYS	1	0.966	0.992	6.046	-1.943	-1.956	-0.001	-0.005	0.020	0.000
44	C	44	LYS	1	0.943	0.982	9.510	-1.504	-1.504	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-0.788	-0.868	6.348	0.814	0.814	0.000	0.000	0.000	0.000
46	C	46	MET	0	-0.034	-0.020	8.755	-0.370	-0.370	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.013	0.001	10.672	-0.219	-0.219	0.000	0.000	0.000	0.000
48	C	48	ARG	1	0.833	0.889	9.764	-0.849	-0.849	0.000	0.000	0.000	0.000
49	C	49	ILE	0	-0.007	0.001	8.548	-0.146	-0.146	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.781	-0.905	13.100	0.038	0.038	0.000	0.000	0.000	0.000
51	C	51	ALA	0	-0.037	-0.027	15.886	-0.054	-0.054	0.000	0.000	0.000	0.000
52	C	52	GLN	0	0.013	0.002	14.835	0.002	0.002	0.000	0.000	0.000	0.000
53	C	53	LYS	1	0.852	0.933	14.429	-0.043	-0.043	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.923	0.959	18.805	-0.202	-0.202	0.000	0.000	0.000	0.000
55	C	55	VAL	0	-0.012	0.009	21.305	-0.006	-0.006	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.062	0.029	21.681	-0.015	-0.015	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.058	-0.027	23.117	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.947	0.975	24.863	-0.141	-0.141	0.000	0.000	0.000	0.000
59	C	59	ALA	0	-0.005	0.015	26.805	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.911	0.961	22.289	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	97	ASP	-1	-0.919	-0.971	13.620	-0.394	-0.394	0.000	0.000	0.000	0.000
62	C	98	THR	0	0.023	0.006	12.088	0.001	0.001	0.000	0.000	0.000	0.000
63	C	99	SER	0	0.013	0.016	8.781	-0.020	-0.020	0.000	0.000	0.000	0.000
64	C	100	LEU	0	-0.014	-0.015	8.696	-0.099	-0.099	0.000	0.000	0.000	0.000
65	C	101	GLN	0	0.084	0.026	10.521	0.102	0.102	0.000	0.000	0.000	0.000
66	C	102	TYR	0	0.018	0.017	4.376	-0.213	-0.063	-0.001	-0.028	-0.121	0.000
67	C	103	TRP	0	0.035	-0.005	2.611	-3.218	-1.106	0.723	-0.772	-2.064	-0.004
68	C	104	GLY	0	0.028	0.018	6.745	0.706	0.706	0.000	0.000	0.000	0.000
69	C	105	ILE	0	0.016	0.017	8.290	0.168	0.168	0.000	0.000	0.000	0.000
70	C	106	LEU	0	-0.032	-0.005	1.983	0.223	-0.675	3.757	-0.913	-1.946	-0.004
71	C	107	LEU	0	-0.054	-0.032	5.972	0.632	0.632	0.000	0.000	0.000	0.000
72	C	108	ASP	-1	-0.918	-0.963	7.931	0.282	0.282	0.000	0.000	0.000	0.000
73	C	109	PHE	0	0.027	0.018	6.787	-0.110	-0.110	0.000	0.000	0.000	0.000
74	C	110	CYS	0	-0.048	-0.034	4.732	-0.160	0.043	0.002	-0.043	-0.162	0.000
75	C	111	SER	0	-0.013	-0.003	7.447	-0.064	-0.064	0.000	0.000	0.000	0.000
76	C	112	GLY	0	0.066	0.045	11.056	-0.078	-0.078	0.000	0.000	0.000	0.000
77	C	113	ALA	0	-0.019	-0.003	8.353	-0.066	-0.066	0.000	0.000	0.000	0.000
78	C	114	LEU	0	-0.021	-0.021	9.379	-0.055	-0.055	0.000	0.000	0.000	0.000
79	C	115	ASP	-1	-0.919	-0.956	11.668	0.166	0.166	0.000	0.000	0.000	0.000
80	C	116	ALA	0	0.011	0.001	13.246	-0.043	-0.043	0.000	0.000	0.000	0.000
81	C	117	ILE	0	0.006	-0.003	10.727	-0.029	-0.029	0.000	0.000	0.000	0.000
82	C	118	LYS	1	0.929	0.972	14.656	-0.256	-0.256	0.000	0.000	0.000	0.000
83	C	119	SER	0	-0.038	-0.024	17.248	-0.027	-0.027	0.000	0.000	0.000	0.000
84	C	120	ARG	1	0.807	0.902	16.211	-0.109	-0.109	0.000	0.000	0.000	0.000
85	C	121	GLY	0	0.021	0.006	18.826	-0.014	-0.014	0.000	0.000	0.000	0.000
86	C	122	PHE	0	-0.036	-0.018	20.582	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	123	ALA	0	0.028	0.022	22.003	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	124	ILE	0	0.009	0.001	20.452	-0.011	-0.011	0.000	0.000	0.000	0.000
89	C	125	LYS	1	0.854	0.931	24.347	-0.086	-0.086	0.000	0.000	0.000	0.000
90	C	126	HIS	0	-0.020	-0.030	26.510	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	127	ILE	0	0.042	0.020	25.164	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	128	GLN	0	-0.004	-0.001	28.750	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	129	ASP	-1	-0.852	-0.922	30.618	0.065	0.065	0.000	0.000	0.000	0.000
94	C	130	MET	0	-0.037	-0.023	30.332	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	131	ARG	1	0.844	0.917	28.982	-0.033	-0.033	0.000	0.000	0.000	0.000
96	C	132	ALA	0	-0.031	-0.018	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	133	PHE	0	-0.049	-0.016	36.607	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.934	-0.972	37.192	0.011	0.011	0.000	0.000	0.000	0.000
99	C	135	ALA	0	-0.088	-0.015	39.448	-0.002	-0.002	0.000	0.000	0.000	0.000

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