FMO DATABASE

FMODB ID: P9MZ2

Calculation Name: 3UFE-A-Xray34

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3UFE

Chain ID: A

ChEMBL ID:

UniProt ID: O31691

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandCharge	CL-=-1,PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-931953.133115
FMO2-HF: Nuclear repulsion	881233.805608
FMO2-HF: Total energy	-50719.327507
FMO2-MP2: Total energy	-50862.047361

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.637	2.489	-0.012	-0.434	-0.405	0

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.001

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	A	4	ARG	1	0.951	0.982	3.859	1.521	2.373	-0.012	-0.434	-0.405
4	A	5	PRO	0	0.070	0.040	7.212	-0.014	-0.014	0.000	0.000	0.000
5	A	6	LEU	0	0.057	0.021	9.832	0.054	0.054	0.000	0.000	0.000
6	A	7	SER	0	0.005	-0.001	13.017	0.025	0.025	0.000	0.000	0.000
7	A	8	GLU	-1	-0.918	-0.962	10.468	-0.191	-0.191	0.000	0.000	0.000
8	A	9	VAL	0	-0.073	-0.034	11.874	-0.003	-0.003	0.000	0.000	0.000
9	A	10	ASN	0	-0.029	-0.018	13.910	0.054	0.054	0.000	0.000	0.000
10	A	11	GLN	0	-0.013	0.006	17.081	0.020	0.020	0.000	0.000	0.000
11	A	12	HIS	0	0.066	0.023	19.133	0.007	0.007	0.000	0.000	0.000
12	A	13	SER	0	0.021	0.018	20.391	0.014	0.014	0.000	0.000	0.000
13	A	14	GLN	0	0.083	0.034	22.420	0.004	0.004	0.000	0.000	0.000
14	A	15	LEU	0	0.021	0.023	25.184	0.006	0.006	0.000	0.000	0.000
15	A	16	MET	0	-0.021	-0.018	24.733	0.004	0.004	0.000	0.000	0.000
16	A	17	ALA	0	0.013	0.014	26.528	0.006	0.006	0.000	0.000	0.000
17	A	18	GLN	0	0.062	0.039	28.240	0.002	0.002	0.000	0.000	0.000
18	A	19	LEU	0	-0.040	-0.028	29.816	0.004	0.004	0.000	0.000	0.000
19	A	20	VAL	0	-0.009	-0.011	29.720	0.003	0.003	0.000	0.000	0.000
20	A	21	GLU	-1	-0.912	-0.946	32.441	-0.038	-0.038	0.000	0.000	0.000
21	A	22	VAL	0	0.002	0.008	34.306	0.003	0.003	0.000	0.000	0.000
22	A	23	ILE	0	-0.026	-0.007	34.034	0.003	0.003	0.000	0.000	0.000
23	A	24	GLU	-1	-0.767	-0.865	34.573	-0.043	-0.043	0.000	0.000	0.000
24	A	25	ASP	-1	-0.801	-0.867	37.910	-0.032	-0.032	0.000	0.000	0.000
25	A	26	SER	0	-0.062	-0.037	40.198	0.003	0.003	0.000	0.000	0.000
26	A	27	PHE	0	-0.047	-0.037	39.879	0.001	0.001	0.000	0.000	0.000
27	A	28	GLN	0	-0.093	-0.021	42.107	0.003	0.003	0.000	0.000	0.000
28	A	29	MET	0	0.021	0.030	39.175	0.001	0.001	0.000	0.000	0.000
29	A	30	LYS	1	0.826	0.908	35.754	0.036	0.036	0.000	0.000	0.000
30	A	31	VAL	0	-0.030	-0.014	32.155	0.000	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.021	-0.030	34.222	0.003	0.003	0.000	0.000	0.000
32	A	33	LYS	1	0.882	0.925	27.373	0.061	0.061	0.000	0.000	0.000
33	A	34	GLU	-1	-0.885	-0.949	29.255	-0.055	-0.055	0.000	0.000	0.000
34	A	35	SER	0	-0.035	-0.030	31.022	-0.004	-0.004	0.000	0.000	0.000
35	A	36	VAL	0	-0.007	-0.021	32.018	-0.007	-0.007	0.000	0.000	0.000
36	A	37	ASN	0	-0.022	-0.045	32.944	-0.008	-0.008	0.000	0.000	0.000
37	A	38	TYR	0	0.066	0.051	28.083	-0.006	-0.006	0.000	0.000	0.000
38	A	39	LEU	0	-0.025	-0.012	26.790	-0.009	-0.009	0.000	0.000	0.000
39	A	40	ARG	1	0.875	0.920	29.029	0.063	0.063	0.000	0.000	0.000
40	A	41	LEU	0	0.109	0.076	31.471	-0.005	-0.005	0.000	0.000	0.000
41	A	42	ILE	0	0.005	0.004	25.997	-0.005	-0.005	0.000	0.000	0.000
42	A	43	ARG	1	0.933	0.973	25.880	0.109	0.109	0.000	0.000	0.000
43	A	44	HIS	0	0.045	0.014	27.816	-0.009	-0.009	0.000	0.000	0.000
44	A	45	ILE	0	0.023	0.024	28.498	-0.002	-0.002	0.000	0.000	0.000
45	A	46	ARG	1	0.853	0.917	19.576	0.192	0.192	0.000	0.000	0.000
46	A	47	PHE	0	0.024	-0.015	23.941	-0.007	-0.007	0.000	0.000	0.000
47	A	48	THR	0	-0.037	-0.019	27.829	0.003	0.003	0.000	0.000	0.000
48	A	49	ILE	0	-0.001	0.007	25.774	0.003	0.003	0.000	0.000	0.000
49	A	50	GLU	-1	-0.819	-0.879	23.679	-0.181	-0.181	0.000	0.000	0.000
50	A	51	ARG	1	0.933	0.973	27.216	0.097	0.097	0.000	0.000	0.000
51	A	52	ILE	0	0.028	0.026	30.828	0.004	0.004	0.000	0.000	0.000
52	A	53	LYS	1	0.836	0.907	23.110	0.167	0.167	0.000	0.000	0.000
53	A	54	LYS	1	0.895	0.956	27.523	0.126	0.126	0.000	0.000	0.000
54	A	55	GLU	-1	-0.976	-0.973	30.390	-0.073	-0.073	0.000	0.000	0.000
55	A	56	GLU	-1	-0.961	-0.973	30.572	-0.108	-0.108	0.000	0.000	0.000
56	A	57	PRO	0	0.022	0.023	34.599	0.001	0.001	0.000	0.000	0.000
57	A	58	THR	0	-0.004	-0.005	36.110	-0.007	-0.007	0.000	0.000	0.000
58	A	59	LYS	1	0.776	0.870	37.756	0.066	0.066	0.000	0.000	0.000
59	A	60	GLU	-1	-0.903	-0.967	39.942	-0.056	-0.056	0.000	0.000	0.000
60	A	61	PRO	0	0.037	0.029	42.534	0.000	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.767	-0.886	40.292	-0.064	-0.064	0.000	0.000	0.000
62	A	63	LYS	1	0.942	0.951	34.345	0.084	0.084	0.000	0.000	0.000
63	A	64	LEU	0	0.046	0.037	39.831	-0.002	-0.002	0.000	0.000	0.000
64	A	65	MET	0	0.009	0.024	42.166	0.001	0.001	0.000	0.000	0.000
65	A	66	LEU	0	-0.033	-0.027	38.532	0.001	0.001	0.000	0.000	0.000
66	A	67	LEU	0	-0.025	0.002	36.902	-0.001	-0.001	0.000	0.000	0.000
67	A	68	LEU	0	0.100	0.045	39.629	0.001	0.001	0.000	0.000	0.000
68	A	69	LYS	1	0.904	0.965	42.096	0.049	0.049	0.000	0.000	0.000
69	A	70	ASN	0	-0.092	-0.066	36.885	0.003	0.003	0.000	0.000	0.000
70	A	71	GLU	-1	-0.942	-0.970	38.366	-0.058	-0.058	0.000	0.000	0.000
71	A	72	TYR	0	0.076	0.034	40.635	0.002	0.002	0.000	0.000	0.000
72	A	73	PRO	0	0.014	0.015	42.512	0.002	0.002	0.000	0.000	0.000
73	A	74	LEU	0	-0.001	-0.009	45.227	0.001	0.001	0.000	0.000	0.000
74	A	75	CYS	0	0.013	0.003	48.180	0.002	0.002	0.000	0.000	0.000
75	A	76	TYR	0	0.044	0.033	46.200	0.001	0.001	0.000	0.000	0.000
76	A	77	ASN	0	-0.073	-0.071	46.992	0.001	0.001	0.000	0.000	0.000
77	A	78	THR	0	-0.049	-0.037	50.229	0.002	0.002	0.000	0.000	0.000
78	A	79	ALA	0	0.057	0.043	51.396	0.001	0.001	0.000	0.000	0.000
79	A	80	TRP	0	0.040	0.013	48.709	0.002	0.002	0.000	0.000	0.000
80	A	81	LYS	1	0.861	0.932	53.167	0.031	0.031	0.000	0.000	0.000
81	A	82	LEU	0	0.019	0.009	56.209	0.001	0.001	0.000	0.000	0.000
82	A	83	ILE	0	0.067	0.042	53.849	0.001	0.001	0.000	0.000	0.000
83	A	84	LYS	1	0.916	0.973	57.195	0.028	0.028	0.000	0.000	0.000
84	A	85	ILE	0	0.000	-0.004	58.771	0.001	0.001	0.000	0.000	0.000
85	A	86	LEU	0	0.029	0.019	59.573	0.001	0.001	0.000	0.000	0.000
86	A	87	GLN	0	0.026	0.020	57.476	0.000	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.078	-0.049	62.073	0.001	0.001	0.000	0.000	0.000
88	A	89	THR	0	-0.058	-0.025	64.520	0.001	0.001	0.000	0.000	0.000
89	A	90	LEU	0	0.002	-0.007	63.954	0.001	0.001	0.000	0.000	0.000
90	A	91	LYS	1	0.886	0.961	65.191	0.021	0.021	0.000	0.000	0.000
91	A	92	LYS	1	0.951	0.973	63.308	0.023	0.023	0.000	0.000	0.000
92	A	93	PRO	0	0.000	0.003	58.777	0.000	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.002	-0.007	55.821	0.001	0.001	0.000	0.000	0.000
94	A	95	HIS	0	-0.015	-0.001	53.956	0.000	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.908	-0.972	47.241	-0.045	-0.045	0.000	0.000	0.000
96	A	97	ALA	0	0.000	-0.009	50.084	-0.001	-0.001	0.000	0.000	0.000
97	A	98	GLU	-1	-0.811	-0.888	51.136	-0.031	-0.031	0.000	0.000	0.000
98	A	99	ALA	0	-0.023	-0.014	50.276	0.001	0.001	0.000	0.000	0.000
99	A	100	VAL	0	-0.014	0.005	46.910	0.000	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.017	0.009	49.223	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.025	0.005	52.058	0.001	0.001	0.000	0.000	0.000
102	A	103	THR	0	-0.044	-0.046	47.159	0.001	0.001	0.000	0.000	0.000
103	A	104	LEU	0	0.010	-0.002	46.075	0.000	0.000	0.000	0.000	0.000
104	A	105	HIS	1	0.759	0.876	49.870	0.031	0.031	0.000	0.000	0.000
105	A	106	LEU	0	-0.022	-0.016	52.018	0.001	0.001	0.000	0.000	0.000
106	A	107	ILE	0	-0.006	0.003	46.145	0.001	0.001	0.000	0.000	0.000
107	A	108	PRO	0	-0.010	-0.009	49.987	0.000	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.075	-0.014	51.999	0.001	0.001	0.000	0.000	0.000
109	A	110	ASN	0	-0.060	-0.032	52.511	0.002	0.002	0.000	0.000	0.000
110	A	111	GLN	-1	-0.853	-0.912	47.815	-0.025	-0.025	0.000	0.000	0.000
111	A	112	CL-	-1	-0.897	-0.942	52.426	-0.038	-0.038	0.000	0.000	0.000
112	A	113	CL-	-1	-0.854	-0.886	46.820	-0.038	-0.038	0.000	0.000	0.000
113	A	114	PO4	-2	-1.578	-1.701	36.643	-0.100	-0.100	0.000	0.000	0.000
114	A	115	GOL	0	0.000	0.010	48.464	0.001	0.001	0.000	0.000	0.000
115	B	112	PO4	-2	-1.747	-1.841	56.175	-0.059	-0.059	0.000	0.000	0.000
116	A	116	HOH	0	-0.024	-0.007	35.943	-0.001	-0.001	0.000	0.000	0.000
117	A	117	HOH	0	0.000	-0.002	36.783	-0.002	-0.002	0.000	0.000	0.000
118	A	118	HOH	0	-0.030	-0.043	57.169	0.000	0.000	0.000	0.000	0.000
119	A	119	HOH	0	-0.028	-0.019	30.460	-0.001	-0.001	0.000	0.000	0.000
120	A	120	HOH	0	-0.034	-0.023	61.161	0.000	0.000	0.000	0.000	0.000
121	A	121	HOH	0	-0.006	0.001	56.488	0.001	0.001	0.000	0.000	0.000
122	A	122	HOH	0	-0.018	-0.012	54.924	0.000	0.000	0.000	0.000	0.000
123	A	123	HOH	0	-0.026	-0.021	36.197	-0.001	-0.001	0.000	0.000	0.000
124	A	124	HOH	0	0.026	0.000	39.059	0.000	0.000	0.000	0.000	0.000
125	A	125	HOH	0	0.011	0.009	57.880	0.000	0.000	0.000	0.000	0.000
126	A	126	HOH	0	-0.049	-0.040	38.165	0.000	0.000	0.000	0.000	0.000
127	A	127	HOH	0	-0.034	-0.022	45.458	0.000	0.000	0.000	0.000	0.000
128	A	130	HOH	0	-0.045	-0.044	39.223	0.000	0.000	0.000	0.000	0.000
129	A	131	HOH	0	0.009	0.007	32.304	-0.002	-0.002	0.000	0.000	0.000
130	A	132	HOH	0	-0.040	-0.025	26.122	-0.004	-0.004	0.000	0.000	0.000
131	A	133	HOH	0	-0.050	-0.039	32.607	-0.001	-0.001	0.000	0.000	0.000
132	A	134	HOH	0	-0.050	-0.046	22.749	0.003	0.003	0.000	0.000	0.000
133	A	135	HOH	0	-0.025	-0.022	22.354	0.000	0.000	0.000	0.000	0.000
134	A	137	HOH	0	-0.031	-0.019	23.523	0.002	0.002	0.000	0.000	0.000
135	A	138	HOH	0	-0.030	-0.022	55.888	0.000	0.000	0.000	0.000	0.000
136	A	139	HOH	0	0.038	0.026	37.088	-0.002	-0.002	0.000	0.000	0.000
137	A	140	HOH	0	-0.050	-0.028	32.963	0.000	0.000	0.000	0.000	0.000
138	A	142	HOH	0	-0.044	-0.033	35.009	0.001	0.001	0.000	0.000	0.000
139	A	143	HOH	0	-0.038	-0.034	44.758	0.001	0.001	0.000	0.000	0.000
140	A	146	HOH	0	-0.039	-0.025	40.077	0.001	0.001	0.000	0.000	0.000
141	A	147	HOH	0	-0.062	-0.037	50.079	0.000	0.000	0.000	0.000	0.000
142	A	148	HOH	0	0.038	0.031	22.993	0.001	0.001	0.000	0.000	0.000
143	A	150	HOH	0	-0.025	-0.017	51.993	0.000	0.000	0.000	0.000	0.000
144	A	151	HOH	0	-0.035	-0.027	32.913	-0.003	-0.003	0.000	0.000	0.000
145	A	152	HOH	0	-0.054	-0.034	23.729	-0.002	-0.002	0.000	0.000	0.000
146	A	153	HOH	0	-0.031	-0.019	31.439	-0.002	-0.002	0.000	0.000	0.000
147	A	154	HOH	0	-0.021	-0.015	59.040	0.000	0.000	0.000	0.000	0.000
148	A	155	HOH	0	0.005	0.005	52.534	0.000	0.000	0.000	0.000	0.000
149	A	156	HOH	0	0.027	0.022	44.647	0.000	0.000	0.000	0.000	0.000
150	B	114	HOH	0	0.038	0.028	35.471	-0.001	-0.001	0.000	0.000	0.000
151	B	120	HOH	0	-0.048	-0.049	56.840	0.000	0.000	0.000	0.000	0.000
152	B	121	HOH	0	0.009	-0.006	33.958	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)