FMO DATABASE

FMODB ID: Z6NMN

Calculation Name: 4UA2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UA2

Chain ID: C

ChEMBL ID:

UniProt ID: Q799U3

Base Structure: X-ray

Registration Date: 2023-06-22

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-662587.761603
FMO2-HF: Nuclear repulsion	619886.233432
FMO2-HF: Total energy	-42701.528171
FMO2-MP2: Total energy	-42821.136232

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:16:LYS)

Summations of interaction energy for fragment #1(C:16:LYS)

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.
19.421	24.634	0.743	-2.299	-3.656	0.01

Interaction energy analysis for fragmet #1(C:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.952 / q_NPA : 0.947

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	18	THR	0	-0.009	-0.002	2.490	-0.600	3.074	0.571	-1.921	-2.325	0.012
4	C	19	ILE	0	0.028	0.026	2.715	2.063	3.295	0.175	-0.357	-1.050	-0.002
5	C	20	ARG	1	0.912	0.946	5.054	47.849	48.033	-0.001	-0.012	-0.170	0.000
6	C	21	TYR	0	-0.052	-0.034	7.273	0.252	0.252	0.000	0.000	0.000	0.000
7	C	22	TYR	0	-0.010	-0.007	6.678	1.300	1.300	0.000	0.000	0.000	0.000
8	C	23	GLU	-1	-0.915	-0.941	9.472	-23.745	-23.745	0.000	0.000	0.000	0.000
9	C	24	ARG	1	0.774	0.865	11.660	16.626	16.626	0.000	0.000	0.000	0.000
10	C	44	GLN	0	-0.022	-0.010	10.229	-0.512	-0.512	0.000	0.000	0.000	0.000
11	C	45	THR	0	0.061	0.014	11.916	0.637	0.637	0.000	0.000	0.000	0.000
12	C	46	VAL	0	0.013	-0.008	9.274	-0.169	-0.169	0.000	0.000	0.000	0.000
13	C	47	ASP	-1	-0.872	-0.931	10.336	-15.777	-15.777	0.000	0.000	0.000	0.000
14	C	48	ARG	1	0.885	0.919	12.344	15.743	15.743	0.000	0.000	0.000	0.000
15	C	49	LEU	0	-0.023	-0.014	4.399	-0.306	-0.252	-0.001	-0.004	-0.049	0.000
16	C	50	HIS	0	0.018	0.006	8.803	-0.970	-0.970	0.000	0.000	0.000	0.000
17	C	51	PHE	0	0.046	0.024	10.337	0.461	0.461	0.000	0.000	0.000	0.000
18	C	52	ILE	0	-0.015	-0.004	9.505	0.413	0.413	0.000	0.000	0.000	0.000
19	C	53	LYS	1	0.857	0.918	4.306	25.214	25.283	-0.001	-0.005	-0.062	0.000
20	C	54	ARG	1	0.918	0.950	9.688	14.899	14.899	0.000	0.000	0.000	0.000
21	C	55	MET	0	-0.003	-0.003	13.201	0.836	0.836	0.000	0.000	0.000	0.000
22	C	56	GLN	0	0.022	0.014	10.151	-0.398	-0.398	0.000	0.000	0.000	0.000
23	C	57	GLU	-1	-0.914	-0.939	12.742	-15.302	-15.302	0.000	0.000	0.000	0.000
24	C	58	LEU	0	-0.042	-0.027	14.330	0.602	0.602	0.000	0.000	0.000	0.000
25	C	59	GLY	0	-0.015	0.009	16.719	0.626	0.626	0.000	0.000	0.000	0.000
26	C	60	PHE	0	-0.052	-0.018	16.979	0.484	0.484	0.000	0.000	0.000	0.000
27	C	61	THR	0	-0.012	-0.056	16.021	-0.802	-0.802	0.000	0.000	0.000	0.000
28	C	62	LEU	0	0.017	-0.016	10.878	0.059	0.059	0.000	0.000	0.000	0.000
29	C	63	ASN	0	0.000	0.012	14.934	-0.032	-0.032	0.000	0.000	0.000	0.000
30	C	64	GLU	-1	-0.763	-0.846	18.464	-11.465	-11.465	0.000	0.000	0.000	0.000
31	C	65	ILE	0	-0.008	0.003	13.467	0.197	0.197	0.000	0.000	0.000	0.000
32	C	66	ASP	-1	-0.811	-0.887	16.104	-14.705	-14.705	0.000	0.000	0.000	0.000
33	C	67	LYS	1	0.840	0.926	17.266	10.194	10.194	0.000	0.000	0.000	0.000
34	C	68	LEU	0	-0.016	-0.017	19.068	0.327	0.327	0.000	0.000	0.000	0.000
35	C	69	LEU	0	-0.029	-0.017	13.920	0.075	0.075	0.000	0.000	0.000	0.000
36	C	70	GLY	0	0.021	0.007	18.566	0.064	0.064	0.000	0.000	0.000	0.000
37	C	71	VAL	0	0.023	0.002	21.500	0.341	0.341	0.000	0.000	0.000	0.000
38	C	72	VAL	0	-0.084	-0.035	18.947	0.261	0.261	0.000	0.000	0.000	0.000
39	C	73	ASP	-1	-0.826	-0.894	18.558	-13.998	-13.998	0.000	0.000	0.000	0.000
40	C	74	ARG	1	0.902	0.957	21.419	10.185	10.185	0.000	0.000	0.000	0.000
41	C	75	ASP	-1	-0.810	-0.905	21.863	-11.697	-11.697	0.000	0.000	0.000	0.000
42	C	76	GLU	-1	-0.790	-0.876	25.125	-8.733	-8.733	0.000	0.000	0.000	0.000
43	C	77	ALA	0	-0.043	-0.023	26.707	0.172	0.172	0.000	0.000	0.000	0.000
44	C	78	LYS	1	0.870	0.952	19.435	13.024	13.024	0.000	0.000	0.000	0.000
45	C	79	CYS	0	-0.044	-0.015	25.171	-0.045	-0.045	0.000	0.000	0.000	0.000
46	C	80	ARG	1	0.803	0.888	27.319	8.989	8.989	0.000	0.000	0.000	0.000
47	C	81	ASP	-1	-0.822	-0.924	28.666	-9.493	-9.493	0.000	0.000	0.000	0.000
48	C	82	MET	0	-0.010	0.006	23.354	-0.156	-0.156	0.000	0.000	0.000	0.000
49	C	83	TYR	0	0.012	0.015	28.694	-0.087	-0.087	0.000	0.000	0.000	0.000
50	C	84	ASP	-1	-0.821	-0.912	31.211	-8.166	-8.166	0.000	0.000	0.000	0.000
51	C	85	PHE	0	-0.008	-0.001	21.904	-0.081	-0.081	0.000	0.000	0.000	0.000
52	C	86	THR	0	-0.050	-0.042	26.600	-0.117	-0.117	0.000	0.000	0.000	0.000
53	C	87	ILE	0	0.011	0.011	28.272	-0.023	-0.023	0.000	0.000	0.000	0.000
54	C	88	LEU	0	-0.004	-0.004	28.697	0.020	0.020	0.000	0.000	0.000	0.000
55	C	89	LYS	1	0.833	0.917	22.873	10.647	10.647	0.000	0.000	0.000	0.000
56	C	90	ILE	0	-0.004	0.002	26.733	-0.106	-0.106	0.000	0.000	0.000	0.000
57	C	91	GLU	-1	-0.809	-0.892	29.194	-8.080	-8.080	0.000	0.000	0.000	0.000
58	C	92	ASP	-1	-0.860	-0.928	25.230	-10.032	-10.032	0.000	0.000	0.000	0.000
59	C	93	ILE	0	-0.024	-0.015	23.279	-0.151	-0.151	0.000	0.000	0.000	0.000
60	C	94	GLN	0	-0.020	-0.012	26.760	-0.124	-0.124	0.000	0.000	0.000	0.000
61	C	95	ARG	1	0.841	0.895	28.938	8.754	8.754	0.000	0.000	0.000	0.000
62	C	96	LYS	1	0.879	0.939	23.326	10.281	10.281	0.000	0.000	0.000	0.000
63	C	97	ILE	0	0.010	0.006	26.713	-0.055	-0.055	0.000	0.000	0.000	0.000
64	C	98	GLU	-1	-0.834	-0.898	28.664	-7.649	-7.649	0.000	0.000	0.000	0.000
65	C	99	ASP	-1	-0.841	-0.909	29.992	-8.255	-8.255	0.000	0.000	0.000	0.000
66	C	100	LEU	0	-0.021	-0.008	24.409	0.016	0.016	0.000	0.000	0.000	0.000
67	C	101	LYS	1	0.854	0.905	28.845	8.782	8.782	0.000	0.000	0.000	0.000
68	C	102	ARG	1	0.730	0.844	31.747	8.101	8.101	0.000	0.000	0.000	0.000
69	C	103	ILE	0	0.008	0.001	28.954	0.138	0.138	0.000	0.000	0.000	0.000
70	C	104	GLU	-1	-0.835	-0.901	30.190	-8.635	-8.635	0.000	0.000	0.000	0.000
71	C	105	ARG	1	0.973	0.974	31.512	7.778	7.778	0.000	0.000	0.000	0.000
72	C	106	MET	0	-0.012	0.011	33.273	0.210	0.210	0.000	0.000	0.000	0.000
73	C	107	LEU	0	-0.002	-0.007	29.209	0.075	0.075	0.000	0.000	0.000	0.000
74	C	108	MET	0	-0.029	-0.007	32.545	0.098	0.098	0.000	0.000	0.000	0.000
75	C	109	ASP	-1	-0.781	-0.848	35.493	-6.862	-6.862	0.000	0.000	0.000	0.000
76	C	110	LEU	0	-0.029	-0.016	34.119	0.122	0.122	0.000	0.000	0.000	0.000
77	C	111	LYS	1	0.861	0.916	33.340	7.911	7.911	0.000	0.000	0.000	0.000
78	C	112	GLU	-1	-0.811	-0.901	36.448	-7.396	-7.396	0.000	0.000	0.000	0.000
79	C	113	ARG	1	0.753	0.849	39.868	7.005	7.005	0.000	0.000	0.000	0.000
80	C	114	CYS	0	-0.050	0.000	37.455	0.039	0.039	0.000	0.000	0.000	0.000
81	C	115	PRO	0	-0.020	-0.019	39.969	0.098	0.098	0.000	0.000	0.000	0.000
82	C	116	GLU	-1	-0.795	-0.901	37.121	-7.423	-7.423	0.000	0.000	0.000	0.000
83	C	117	ASN	0	-0.002	-0.002	37.598	-0.165	-0.165	0.000	0.000	0.000	0.000
84	C	118	LYS	1	0.715	0.835	39.523	7.067	7.067	0.000	0.000	0.000	0.000
85	C	119	ASP	-1	-0.827	-0.908	40.896	-6.981	-6.981	0.000	0.000	0.000	0.000
86	C	120	ILE	0	-0.061	-0.026	40.333	-0.103	-0.103	0.000	0.000	0.000	0.000
87	C	121	TYR	0	-0.064	-0.040	38.429	-0.127	-0.127	0.000	0.000	0.000	0.000
88	C	122	GLU	-1	-0.936	-0.950	35.401	-8.425	-8.425	0.000	0.000	0.000	0.000
89	C	123	CYS	0	-0.043	-0.012	35.511	-0.088	-0.088	0.000	0.000	0.000	0.000
90	C	124	PRO	0	0.053	0.036	30.159	-0.104	-0.104	0.000	0.000	0.000	0.000
91	C	125	ILE	0	-0.035	-0.032	30.692	-0.161	-0.161	0.000	0.000	0.000	0.000
92	C	126	ILE	0	-0.019	-0.006	26.103	-0.108	-0.108	0.000	0.000	0.000	0.000
93	C	127	GLU	-1	-0.831	-0.936	25.499	-10.000	-10.000	0.000	0.000	0.000	0.000
94	C	128	THR	0	-0.065	-0.033	25.634	-0.202	-0.202	0.000	0.000	0.000	0.000
95	C	129	LEU	0	-0.059	-0.029	25.804	0.010	0.010	0.000	0.000	0.000	0.000
96	C	130	MET	0	-0.105	-0.030	20.804	-1.013	-1.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:LYS)