FMO DATABASE

FMODB ID: YZNK2

Calculation Name: 4U64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U64

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZXA3

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1074167.043072
FMO2-HF: Nuclear repulsion	1021795.815728
FMO2-HF: Total energy	-52371.227344
FMO2-MP2: Total energy	-52522.393313

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(A:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-4.95	-1.296	3.01	-2.114	-4.55	-0.015

Interaction energy analysis for fragmet #1(A:22:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.020

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	A	24	PHE	0	0.045	0.014	2.444	-5.587	-1.945	3.011	-2.113	-4.540	-0.015
4	A	25	ILE	0	0.001	0.000	5.120	0.645	0.657	-0.001	-0.001	-0.010	0.000
5	A	26	THR	0	0.026	0.017	8.889	0.005	0.005	0.000	0.000	0.000	0.000
6	A	27	MET	0	0.072	0.036	11.515	0.114	0.114	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.003	-0.005	13.826	0.114	0.114	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.025	0.010	13.517	0.072	0.072	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.047	0.030	12.732	0.066	0.066	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.869	0.924	14.770	0.342	0.342	0.000	0.000	0.000	0.000
11	A	32	ASN	0	-0.011	-0.019	18.166	0.056	0.056	0.000	0.000	0.000	0.000
12	A	33	PHE	0	0.007	0.015	16.951	0.037	0.037	0.000	0.000	0.000	0.000
13	A	34	PHE	0	0.032	-0.005	15.595	0.037	0.037	0.000	0.000	0.000	0.000
14	A	35	ILE	0	-0.028	-0.003	20.360	0.025	0.025	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.027	0.015	22.662	0.016	0.016	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.001	0.009	21.397	0.031	0.031	0.000	0.000	0.000	0.000
17	A	38	LEU	0	-0.018	-0.018	23.095	0.017	0.017	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.877	-0.906	25.879	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	40	SER	0	-0.044	-0.038	26.944	0.008	0.008	0.000	0.000	0.000	0.000
20	A	41	ASN	0	0.023	0.013	25.612	0.016	0.016	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.026	0.011	28.586	0.010	0.010	0.000	0.000	0.000	0.000
22	A	43	GLN	0	0.008	-0.015	31.540	0.003	0.003	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.844	-0.916	29.697	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.028	-0.010	31.326	0.010	0.010	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.003	0.001	33.913	0.005	0.005	0.000	0.000	0.000	0.000
26	A	47	THR	0	0.000	-0.019	36.186	0.003	0.003	0.000	0.000	0.000	0.000
27	A	48	SER	0	-0.029	-0.019	35.113	0.005	0.005	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.009	-0.012	37.616	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	GLY	0	-0.004	0.001	39.882	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.024	-0.009	40.456	0.002	0.002	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.027	-0.036	40.944	0.003	0.003	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.014	-0.023	42.327	0.002	0.002	0.000	0.000	0.000	0.000
33	A	54	SER	0	-0.036	-0.013	45.243	0.001	0.001	0.000	0.000	0.000	0.000
34	A	55	GLN	0	0.065	0.025	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	56	SER	0	0.022	-0.006	48.199	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.006	-0.014	48.080	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.013	0.006	50.570	0.000	0.000	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.087	-0.050	53.447	0.000	0.000	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.090	-0.044	53.302	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.777	-0.849	50.716	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	62	VAL	0	0.023	-0.012	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.007	0.003	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	64	THR	0	0.000	-0.006	46.251	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.018	0.011	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.816	-0.899	43.652	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.013	-0.013	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	68	MET	0	-0.046	0.005	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	VAL	0	0.011	0.002	39.023	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.836	0.890	37.992	0.010	0.010	0.000	0.000	0.000	0.000
50	A	71	ALA	0	-0.006	0.002	36.743	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	72	VAL	0	-0.055	-0.019	33.839	0.000	0.000	0.000	0.000	0.000	0.000
52	A	73	PHE	0	-0.008	-0.024	33.181	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.809	-0.886	33.273	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.869	0.952	28.967	0.030	0.030	0.000	0.000	0.000	0.000
55	A	76	GLY	0	0.036	0.016	28.518	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.056	-0.027	25.603	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	78	PHE	0	-0.011	-0.016	28.365	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	79	SER	0	0.003	-0.004	31.570	0.006	0.006	0.000	0.000	0.000	0.000
59	A	80	SER	0	-0.064	-0.046	33.468	0.005	0.005	0.000	0.000	0.000	0.000
60	A	81	ILE	0	0.010	0.020	34.773	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.788	0.889	38.310	0.052	0.052	0.000	0.000	0.000	0.000
62	A	83	VAL	0	0.060	0.030	41.900	0.000	0.000	0.000	0.000	0.000	0.000
63	A	84	GLN	0	0.001	-0.001	44.636	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	85	ASP	-1	-0.731	-0.862	47.873	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.002	-0.006	50.529	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.843	0.920	52.298	0.019	0.019	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.013	0.020	49.741	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.865	0.930	50.289	0.022	0.022	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.017	-0.005	46.214	0.001	0.001	0.000	0.000	0.000	0.000
70	A	91	ILE	0	-0.063	-0.016	48.305	0.001	0.001	0.000	0.000	0.000	0.000
71	A	92	ILE	0	0.025	0.013	43.430	0.001	0.001	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.040	-0.021	41.604	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.816	0.910	38.753	0.025	0.025	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.951	0.956	37.685	0.051	0.051	0.000	0.000	0.000	0.000
75	A	96	GLN	0	-0.043	-0.013	30.348	0.010	0.010	0.000	0.000	0.000	0.000
76	A	97	LEU	0	-0.051	-0.027	34.533	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.023	0.024	30.165	0.001	0.001	0.000	0.000	0.000	0.000
78	A	99	GLN	0	0.007	-0.003	29.715	0.008	0.008	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.910	-0.959	29.844	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.047	-0.031	25.822	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	ASP	-1	-0.853	-0.904	22.270	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	103	ILE	0	-0.021	-0.001	21.348	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	104	PRO	0	0.023	0.020	21.551	0.010	0.010	0.000	0.000	0.000	0.000
84	A	105	GLN	0	0.066	0.017	24.145	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	106	TRP	0	0.039	0.004	18.749	0.002	0.002	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.047	0.034	16.424	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.019	0.008	21.871	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.041	-0.019	24.150	0.005	0.005	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.013	0.029	18.815	0.008	0.008	0.000	0.000	0.000	0.000
90	A	111	ILE	0	0.006	0.003	18.182	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.850	0.937	21.326	0.199	0.199	0.000	0.000	0.000	0.000
92	A	113	TRP	0	0.001	-0.005	21.334	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	114	PRO	0	0.027	0.019	26.685	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	SER	0	0.015	0.004	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.002	-0.002	31.001	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.834	-0.899	32.809	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.804	0.903	32.039	0.083	0.083	0.000	0.000	0.000	0.000
98	A	119	SER	0	-0.006	-0.021	36.036	0.003	0.003	0.000	0.000	0.000	0.000
99	A	120	SER	0	0.013	0.025	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.006	0.008	41.181	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	ILE	0	-0.009	0.011	44.294	0.001	0.001	0.000	0.000	0.000	0.000
102	A	123	MET	0	-0.013	-0.005	46.546	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.864	-0.925	49.090	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.021	0.005	51.794	0.000	0.000	0.000	0.000	0.000	0.000
105	A	126	TRP	0	-0.020	-0.013	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	127	MET	0	-0.036	-0.007	53.069	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	GLN	0	0.011	-0.004	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	ALA	0	0.018	0.008	50.561	0.000	0.000	0.000	0.000	0.000	0.000
109	A	130	GLY	0	-0.002	-0.021	48.903	0.000	0.000	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.053	-0.009	43.337	0.000	0.000	0.000	0.000	0.000	0.000
111	A	132	VAL	0	0.011	0.014	39.702	0.001	0.001	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.036	-0.023	39.257	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.013	0.015	33.387	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	ALA	0	0.031	0.020	33.993	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	136	SER	0	0.052	0.020	28.440	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.779	-0.857	28.480	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	138	PRO	0	-0.010	-0.012	25.228	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.043	-0.044	24.197	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	140	TYR	0	0.011	0.010	23.314	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	141	VAL	0	-0.009	-0.006	19.194	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	142	TYR	0	-0.010	-0.003	19.642	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.080	0.032	19.795	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	144	SER	0	-0.003	0.005	17.288	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.002	-0.010	14.874	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	146	TRP	0	0.013	-0.007	15.075	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.835	0.894	15.672	0.091	0.091	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.066	-0.031	11.416	0.047	0.047	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.028	0.001	10.794	-0.135	-0.135	0.000	0.000	0.000	0.000
129	A	150	VAL	0	-0.021	-0.012	7.016	0.026	0.026	0.000	0.000	0.000	0.000
130	A	151	GLU	-1	-0.971	-0.979	10.319	-0.609	-0.609	0.000	0.000	0.000	0.000
131	A	152	MET	0	-0.034	-0.010	5.112	-0.101	-0.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:THR)