FMO DATABASE

FMODB ID: 66LRZ

Calculation Name: 4XPM-C-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPM

Chain ID: C

ChEMBL ID:

UniProt ID: Q02205

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1463653.728389
FMO2-HF: Nuclear repulsion	1403249.040998
FMO2-HF: Total energy	-60404.687392
FMO2-MP2: Total energy	-60577.604863

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:ACE )

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

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.
1.051	1.743	-0.006	-0.301	-0.385	0

Interaction energy analysis for fragmet #1(C:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.009

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].
3	C	3	MET	0	-0.018	-0.002	3.841	1.345	2.037	-0.006	-0.301	-0.385
4	C	4	LEU	0	0.037	0.029	6.879	-0.025	-0.025	0.000	0.000	0.000
5	C	5	HIS	0	0.056	0.032	10.619	0.078	0.078	0.000	0.000	0.000
6	C	6	SER	0	0.038	0.000	13.092	0.037	0.037	0.000	0.000	0.000
7	C	7	LYS	1	0.972	0.981	15.459	0.169	0.169	0.000	0.000	0.000
8	C	8	ASN	0	0.038	0.008	16.629	0.056	0.056	0.000	0.000	0.000
9	C	9	VAL	0	0.028	0.039	14.619	0.017	0.017	0.000	0.000	0.000
10	C	10	LYS	1	0.876	0.943	17.775	0.128	0.128	0.000	0.000	0.000
11	C	11	GLY	0	0.033	0.016	20.631	0.016	0.016	0.000	0.000	0.000
12	C	12	PHE	0	-0.015	-0.005	20.110	0.013	0.013	0.000	0.000	0.000
13	C	13	LEU	0	0.000	0.000	19.800	0.015	0.015	0.000	0.000	0.000
14	C	14	GLU	-1	-0.902	-0.937	23.264	-0.093	-0.093	0.000	0.000	0.000
15	C	15	ASN	0	0.014	0.013	24.860	0.020	0.020	0.000	0.000	0.000
16	C	16	THR	0	-0.123	-0.082	24.209	0.010	0.010	0.000	0.000	0.000
17	C	17	LEU	0	0.029	0.020	27.196	0.009	0.009	0.000	0.000	0.000
18	C	18	LYS	1	0.916	0.984	29.586	0.105	0.105	0.000	0.000	0.000
19	C	19	PRO	0	0.048	0.018	32.684	-0.002	-0.002	0.000	0.000	0.000
20	C	20	TYR	0	-0.028	-0.019	32.514	-0.005	-0.005	0.000	0.000	0.000
21	C	21	ASP	-1	-0.928	-0.978	37.379	-0.045	-0.045	0.000	0.000	0.000
22	C	22	LEU	0	-0.064	-0.032	39.691	-0.002	-0.002	0.000	0.000	0.000
23	C	23	HIS	0	0.067	0.030	42.903	0.003	0.003	0.000	0.000	0.000
24	C	24	SER	0	-0.060	-0.029	45.483	0.001	0.001	0.000	0.000	0.000
25	C	25	VAL	0	-0.010	-0.006	45.625	0.002	0.002	0.000	0.000	0.000
26	C	26	ASP	-1	-0.919	-0.952	46.741	-0.036	-0.036	0.000	0.000	0.000
27	C	27	PHE	0	-0.012	-0.007	40.127	0.001	0.001	0.000	0.000	0.000
28	C	28	LYS	1	1.003	1.002	41.441	0.039	0.039	0.000	0.000	0.000
29	C	29	THR	0	-0.071	-0.025	37.000	0.001	0.001	0.000	0.000	0.000
30	C	30	SER	0	-0.009	-0.011	38.507	-0.001	-0.001	0.000	0.000	0.000
31	C	31	SER	0	-0.030	-0.027	33.733	-0.001	-0.001	0.000	0.000	0.000
32	C	32	LEU	0	-0.017	-0.004	28.432	0.003	0.003	0.000	0.000	0.000
33	C	33	GLN	0	-0.045	0.114	31.498	0.003	0.003	0.000	0.000	0.000
34	C	34	SER	0	-0.025	-0.039	27.587	0.000	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.021	0.003	24.566	-0.001	-0.001	0.000	0.000	0.000
36	C	36	MET	0	-0.015	-0.025	22.081	-0.001	-0.001	0.000	0.000	0.000
37	C	37	ILE	0	0.064	0.042	15.773	-0.005	-0.005	0.000	0.000	0.000
38	C	38	ILE	0	0.003	-0.004	18.075	0.004	0.004	0.000	0.000	0.000
39	C	39	THR	0	-0.071	-0.022	14.285	-0.006	-0.006	0.000	0.000	0.000
40	C	40	ALA	0	0.086	0.015	16.228	0.012	0.012	0.000	0.000	0.000
41	C	41	THR	0	0.004	0.008	14.543	0.002	0.002	0.000	0.000	0.000
42	C	42	ASN	0	0.006	-0.013	16.264	0.007	0.007	0.000	0.000	0.000
43	C	43	GLY	0	0.062	0.040	19.183	-0.001	-0.001	0.000	0.000	0.000
44	C	44	GLY	0	-0.059	-0.020	18.540	-0.004	-0.004	0.000	0.000	0.000
45	C	45	ILE	0	-0.003	-0.008	18.167	-0.014	-0.014	0.000	0.000	0.000
46	C	46	LEU	0	-0.036	-0.008	12.734	0.004	0.004	0.000	0.000	0.000
47	C	47	SER	0	-0.034	-0.023	16.641	-0.003	-0.003	0.000	0.000	0.000
48	C	48	TYR	0	0.028	0.005	19.085	0.009	0.009	0.000	0.000	0.000
49	C	49	ALA	0	0.000	0.014	22.758	-0.004	-0.004	0.000	0.000	0.000
50	C	50	THR	0	0.023	0.001	25.850	0.002	0.002	0.000	0.000	0.000
51	C	51	SER	0	-0.022	0.011	29.531	-0.002	-0.002	0.000	0.000	0.000
52	C	52	NME	0	0.014	0.011	32.674	0.004	0.004	0.000	0.000	0.000
53	C	63	ACE	0	0.119	-0.198	32.397	0.000	0.000	0.000	0.000	0.000
54	C	64	ASN	0	0.032	0.002	32.398	0.001	0.001	0.000	0.000	0.000
55	C	65	SER	0	-0.011	0.003	32.304	-0.003	-0.003	0.000	0.000	0.000
56	C	66	VAL	0	0.053	0.005	26.579	0.000	0.000	0.000	0.000	0.000
57	C	67	ASN	0	-0.018	-0.022	28.245	0.000	0.000	0.000	0.000	0.000
58	C	68	ASN	0	0.004	0.091	29.960	-0.001	-0.001	0.000	0.000	0.000
59	C	69	LEU	0	0.055	0.020	26.576	0.000	0.000	0.000	0.000	0.000
60	C	70	LYS	1	0.956	0.982	24.174	-0.004	-0.004	0.000	0.000	0.000
61	C	71	MET	0	-0.005	0.002	26.287	0.003	0.003	0.000	0.000	0.000
62	C	72	MET	0	0.005	0.038	28.592	0.001	0.001	0.000	0.000	0.000
63	C	73	SER	0	0.006	0.005	22.796	-0.004	-0.004	0.000	0.000	0.000
64	C	74	LEU	0	-0.031	-0.003	23.561	-0.001	-0.001	0.000	0.000	0.000
65	C	75	LEU	0	0.032	0.011	25.308	0.002	0.002	0.000	0.000	0.000
66	C	76	ILE	0	0.014	-0.003	25.486	0.001	0.001	0.000	0.000	0.000
67	C	77	LYS	1	0.828	0.924	21.151	-0.017	-0.017	0.000	0.000	0.000
68	C	78	ASP	-1	-0.841	-0.921	24.070	0.011	0.011	0.000	0.000	0.000
69	C	79	LYS	1	0.946	0.978	26.412	0.021	0.021	0.000	0.000	0.000
70	C	80	TRP	0	0.035	0.013	20.035	0.000	0.000	0.000	0.000	0.000
71	C	81	SER	0	-0.058	-0.050	23.421	0.000	0.000	0.000	0.000	0.000
72	C	82	GLU	-1	-0.989	-0.987	25.029	0.005	0.005	0.000	0.000	0.000
73	C	83	ASP	-1	-0.736	-0.846	28.642	-0.018	-0.018	0.000	0.000	0.000
74	C	84	GLU	-1	-0.939	-0.941	23.031	-0.041	-0.041	0.000	0.000	0.000
75	C	85	ASN	0	-0.158	-0.095	24.617	0.003	0.003	0.000	0.000	0.000
76	C	86	ASP	-1	-0.890	-0.915	27.751	0.005	0.005	0.000	0.000	0.000
77	C	87	THR	0	-0.083	-0.048	31.475	-0.002	-0.002	0.000	0.000	0.000
78	C	88	GLU	-1	-1.000	-1.003	33.009	-0.006	-0.006	0.000	0.000	0.000
79	C	89	GLU	-1	-0.826	-0.879	34.465	-0.018	-0.018	0.000	0.000	0.000
80	C	90	GLN	0	-0.056	-0.045	33.286	0.001	0.001	0.000	0.000	0.000
81	C	91	HIS	0	-0.089	-0.065	34.939	-0.004	-0.004	0.000	0.000	0.000
82	C	92	SER	0	-0.096	-0.059	38.043	0.002	0.002	0.000	0.000	0.000
83	C	93	ASN	0	0.040	0.016	32.945	-0.005	-0.005	0.000	0.000	0.000
84	C	94	SER	0	-0.042	-0.010	34.252	0.000	0.000	0.000	0.000	0.000
85	C	95	CYS	0	0.041	0.025	30.274	-0.004	-0.004	0.000	0.000	0.000
86	C	96	TYR	0	-0.037	-0.020	30.270	0.001	0.001	0.000	0.000	0.000
87	C	97	PRO	0	0.017	0.012	28.298	-0.006	-0.006	0.000	0.000	0.000
88	C	98	VAL	0	-0.032	-0.020	25.103	-0.001	-0.001	0.000	0.000	0.000
89	C	99	GLU	-1	-0.915	-0.982	25.066	-0.085	-0.085	0.000	0.000	0.000
90	C	100	ILE	0	-0.016	-0.015	22.033	0.001	0.001	0.000	0.000	0.000
91	C	101	ASP	-1	-0.869	-0.923	21.445	-0.168	-0.168	0.000	0.000	0.000
92	C	102	SER	0	-0.085	-0.038	21.966	-0.004	-0.004	0.000	0.000	0.000
93	C	103	PHE	0	-0.032	-0.015	16.685	0.004	0.004	0.000	0.000	0.000
94	C	104	LYS	1	0.931	0.962	21.207	0.072	0.072	0.000	0.000	0.000
95	C	105	THR	0	-0.045	-0.045	21.004	0.000	0.000	0.000	0.000	0.000
96	C	106	LYS	1	0.929	0.967	22.922	0.042	0.042	0.000	0.000	0.000
97	C	107	ILE	0	-0.037	-0.009	25.119	-0.003	-0.003	0.000	0.000	0.000
98	C	108	TYR	0	0.044	-0.003	26.027	0.005	0.005	0.000	0.000	0.000
99	C	109	THR	0	-0.040	-0.029	29.197	-0.005	-0.005	0.000	0.000	0.000
100	C	110	TYR	0	-0.058	-0.059	27.915	0.002	0.002	0.000	0.000	0.000
101	C	111	GLU	-1	-0.801	-0.866	32.864	-0.031	-0.031	0.000	0.000	0.000
102	C	112	MET	0	-0.101	-0.047	31.550	0.004	0.004	0.000	0.000	0.000
103	C	113	GLU	-1	-0.931	-0.959	34.958	-0.016	-0.016	0.000	0.000	0.000
104	C	114	ASP	-1	-0.886	-0.938	38.426	-0.025	-0.025	0.000	0.000	0.000
105	C	115	LEU	0	-0.049	-0.037	33.831	-0.003	-0.003	0.000	0.000	0.000
106	C	116	HIS	1	0.836	0.922	34.969	0.037	0.037	0.000	0.000	0.000
107	C	117	THR	0	-0.045	-0.032	29.580	-0.004	-0.004	0.000	0.000	0.000
108	C	118	CYS	0	-0.001	0.009	28.260	0.004	0.004	0.000	0.000	0.000
109	C	119	VAL	0	0.008	0.010	23.488	-0.006	-0.006	0.000	0.000	0.000
110	C	120	ALA	0	0.052	0.025	23.246	0.005	0.005	0.000	0.000	0.000
111	C	121	GLN	0	0.005	0.011	16.434	-0.005	-0.005	0.000	0.000	0.000
112	C	122	ILE	0	-0.006	0.007	15.352	-0.002	-0.002	0.000	0.000	0.000
113	C	123	PRO	0	0.073	0.052	16.383	0.004	0.004	0.000	0.000	0.000
114	C	124	ASN	0	0.006	-0.010	14.099	-0.036	-0.036	0.000	0.000	0.000
115	C	125	SER	0	-0.028	0.003	12.346	-0.004	-0.004	0.000	0.000	0.000
116	C	126	ASP	-1	-0.804	-0.880	11.221	0.055	0.055	0.000	0.000	0.000
117	C	127	LEU	0	-0.054	-0.034	11.976	0.020	0.020	0.000	0.000	0.000
118	C	128	LEU	0	-0.003	0.013	15.360	0.001	0.001	0.000	0.000	0.000
119	C	129	LEU	0	-0.022	-0.002	19.061	-0.010	-0.010	0.000	0.000	0.000
120	C	130	LEU	0	0.009	0.004	21.040	0.013	0.013	0.000	0.000	0.000
121	C	131	PHE	0	-0.034	-0.022	24.300	-0.005	-0.005	0.000	0.000	0.000
122	C	132	ILE	0	0.043	0.008	27.514	0.007	0.007	0.000	0.000	0.000
123	C	133	ALA	0	0.001	0.005	30.394	-0.003	-0.003	0.000	0.000	0.000
124	C	134	GLU	-1	-0.781	-0.895	33.769	-0.036	-0.036	0.000	0.000	0.000
125	C	135	GLY	0	0.062	0.035	37.410	-0.002	-0.002	0.000	0.000	0.000
126	C	136	SER	0	-0.061	-0.024	39.625	0.000	0.000	0.000	0.000	0.000
127	C	137	PHE	0	-0.001	-0.001	34.198	-0.002	-0.002	0.000	0.000	0.000
128	C	138	PRO	0	0.011	0.015	37.627	0.001	0.001	0.000	0.000	0.000
129	C	139	TYR	0	0.045	-0.020	34.152	-0.005	-0.005	0.000	0.000	0.000
130	C	140	GLY	0	0.025	0.019	34.661	-0.004	-0.004	0.000	0.000	0.000
131	C	141	LEU	0	-0.016	-0.004	35.061	-0.003	-0.003	0.000	0.000	0.000
132	C	142	LEU	0	0.003	-0.020	30.628	-0.006	-0.006	0.000	0.000	0.000
133	C	143	VAL	0	0.021	0.001	30.500	-0.007	-0.007	0.000	0.000	0.000
134	C	144	ILE	0	0.001	0.009	29.857	-0.007	-0.007	0.000	0.000	0.000
135	C	145	LYS	1	0.755	0.881	29.406	0.077	0.077	0.000	0.000	0.000
136	C	146	ILE	0	0.003	-0.005	24.670	-0.010	-0.010	0.000	0.000	0.000
137	C	147	GLU	-1	-0.850	-0.921	25.266	-0.106	-0.106	0.000	0.000	0.000
138	C	148	ARG	1	0.883	0.925	25.503	0.077	0.077	0.000	0.000	0.000
139	C	149	ALA	0	0.015	0.013	24.059	-0.010	-0.010	0.000	0.000	0.000
140	C	150	MET	0	0.016	0.025	20.285	-0.026	-0.026	0.000	0.000	0.000
141	C	151	ARG	1	0.874	0.941	20.711	0.088	0.088	0.000	0.000	0.000
142	C	152	GLU	-1	-0.959	-0.967	21.511	-0.170	-0.170	0.000	0.000	0.000
143	C	153	LEU	0	-0.075	-0.039	17.126	-0.025	-0.025	0.000	0.000	0.000
144	C	154	THR	0	0.047	0.025	16.147	-0.039	-0.039	0.000	0.000	0.000
145	C	155	ASP	-1	-0.918	-0.947	12.967	-0.502	-0.502	0.000	0.000	0.000
146	C	156	LEU	0	-0.100	-0.065	11.598	-0.121	-0.121	0.000	0.000	0.000
147	C	157	PHE	0	0.031	0.013	12.470	0.039	0.039	0.000	0.000	0.000
148	C	158	GLY	0	-0.043	-0.021	11.255	-0.072	-0.072	0.000	0.000	0.000
149	C	159	TYR	0	-0.028	-0.018	7.394	-0.075	-0.075	0.000	0.000	0.000
150	C	160	LYS	1	0.899	0.957	7.339	0.211	0.211	0.000	0.000	0.000
151	C	161	LEU	0	-0.076	-0.058	6.882	-0.020	-0.020	0.000	0.000	0.000
152	C	162	NME	0	-0.017	0.006	8.394	0.159	0.159	0.000	0.000	0.000

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