FMO DATABASE

FMODB ID: PLN29

Calculation Name: 1NNX-A-Xray25

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1NNX

Chain ID: A

ChEMBL ID:

UniProt ID: P0ADU5

Base Structure: X-ray

Registration Date: 2018-07-25

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	166
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-816225.901464
FMO2-HF: Nuclear repulsion	774301.083185
FMO2-HF: Total energy	-41924.81828
FMO2-MP2: Total energy	-42046.730331

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:1:ACE)

Summations of interaction energy for fragment #1(A: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.
0.225	1.183	-0.011	-0.426	-0.521	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

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

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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	3	GLY	0	0.055	0.038	3.861	0.705	1.663	-0.011	-0.426	-0.521	-0.001
4	A	4	GLY	0	-0.036	-0.022	5.879	-0.144	-0.144	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.009	0.014	8.462	0.048	0.048	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.053	0.005	12.184	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.063	0.012	14.506	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.037	-0.005	17.875	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.028	0.013	18.032	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	NME	0	-0.009	0.010	20.470	0.004	0.004	0.000	0.000	0.000	0.000
11	A	22	ACE	0	0.023	0.000	21.395	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	23	GLY	0	-0.002	-0.011	22.319	0.009	0.009	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.038	-0.007	22.482	0.004	0.004	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.011	0.013	24.422	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	26	THR	0	-0.005	-0.022	23.195	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.007	0.004	25.692	0.007	0.007	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.051	0.010	26.903	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.821	-0.913	27.812	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	30	SER	0	-0.038	-0.018	24.114	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.046	0.023	23.185	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.853	0.940	23.213	0.078	0.078	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.106	-0.061	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.029	-0.004	18.385	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.906	0.972	13.353	0.243	0.243	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.805	-0.879	17.143	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.893	-0.908	15.422	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.046	-0.018	15.558	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	39	TRP	0	-0.052	-0.015	17.151	0.033	0.033	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.012	0.029	19.202	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	41	THR	0	-0.014	-0.029	22.179	0.020	0.020	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.005	0.010	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.849	0.902	28.505	0.084	0.084	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.033	0.017	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.048	0.016	35.097	0.000	0.000	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.034	0.029	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.057	-0.055	37.882	0.003	0.003	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.845	-0.921	39.644	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.871	0.946	39.207	0.025	0.025	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.050	-0.030	38.058	0.002	0.002	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.036	-0.023	37.595	0.002	0.002	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.892	-0.943	38.351	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	53	ASP	-1	-0.740	-0.840	34.428	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.012	0.037	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	55	TYR	0	-0.064	-0.045	34.622	0.004	0.004	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.047	0.043	34.663	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.050	-0.029	31.295	0.003	0.003	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.985	0.992	34.148	0.049	0.049	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.683	-0.814	31.471	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.040	-0.052	34.948	0.002	0.002	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.111	-0.052	31.384	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.138	0.086	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.087	-0.058	33.943	0.002	0.002	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.026	0.007	26.968	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	65	ASN	0	0.012	0.010	31.232	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.034	-0.028	29.762	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.722	-0.796	29.389	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.098	-0.058	30.368	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.727	-0.859	32.204	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	70	HIS	0	0.057	0.035	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.841	0.896	30.113	0.020	0.020	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.896	0.977	28.472	0.038	0.038	0.000	0.000	0.000	0.000
62	A	73	TRP	0	0.017	0.023	34.113	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	ASN	0	-0.005	0.030	34.251	0.002	0.002	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.029	0.006	38.468	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	VAL	0	-0.075	-0.025	38.502	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.012	0.014	41.107	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.000	0.007	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.019	-0.007	41.658	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	PRO	0	0.110	0.041	41.778	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.936	0.983	42.172	0.031	0.031	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.798	-0.892	40.843	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.007	0.020	36.374	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.024	-0.007	34.341	0.002	0.002	0.000	0.000	0.000	0.000
74	A	85	GLU	-1	-0.796	-0.885	29.506	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	86	ILE	0	-0.020	-0.008	28.668	0.006	0.006	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.009	0.034	24.885	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	88	GLY	0	0.042	0.010	24.004	0.014	0.014	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.794	-0.874	19.737	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	90	VAL	0	-0.038	-0.016	20.270	0.014	0.014	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.728	-0.819	20.649	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.773	0.877	20.288	0.164	0.164	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.749	-0.825	21.416	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	94	TRP	0	-0.048	-0.046	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.046	-0.022	25.374	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.004	0.021	26.750	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.068	0.030	24.046	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.784	-0.759	25.691	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	99	ILE	0	-0.057	-0.034	24.758	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	100	ASH	0	-0.090	-0.118	24.417	0.008	0.008	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.021	-0.009	25.549	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.901	0.940	23.680	0.054	0.054	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.060	-0.032	27.377	0.010	0.010	0.000	0.000	0.000	0.000
93	A	104	ILE	0	0.034	0.037	29.801	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.920	0.966	32.046	0.061	0.061	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.907	0.941	34.847	0.032	0.032	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.053	-0.032	34.606	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	NME	0	0.022	0.031	37.730	0.003	0.003	0.000	0.000	0.000	0.000
98	A	501	SO4	-2	-1.692	-1.816	33.778	-0.138	-0.138	0.000	0.000	0.000	0.000
99	A	1001	HOH	0	-0.023	-0.025	29.188	0.002	0.002	0.000	0.000	0.000	0.000
100	A	1002	HOH	0	0.008	0.008	40.175	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1003	HOH	0	-0.019	-0.025	39.383	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1004	HOH	0	0.001	0.019	22.011	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1005	HOH	0	-0.005	-0.005	29.907	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	1006	HOH	0	0.019	-0.003	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1007	HOH	0	-0.065	-0.055	30.432	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1008	HOH	0	0.029	0.027	29.009	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1009	HOH	0	0.010	0.002	29.710	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1010	HOH	0	-0.017	-0.017	29.920	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1011	HOH	0	0.019	0.012	36.622	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1013	HOH	0	-0.034	-0.020	31.525	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1014	HOH	0	-0.007	-0.014	25.656	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1015	HOH	0	0.030	0.019	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1016	HOH	0	0.013	0.029	21.545	0.005	0.005	0.000	0.000	0.000	0.000
114	A	1017	HOH	0	-0.018	-0.016	16.426	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	1018	HOH	0	-0.046	-0.024	36.708	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1019	HOH	0	0.013	0.013	38.430	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1020	HOH	0	0.036	0.027	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	1021	HOH	0	0.016	0.015	41.256	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1022	HOH	0	0.053	0.006	16.991	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1023	HOH	0	-0.031	-0.025	22.866	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	1024	HOH	0	-0.051	-0.039	23.956	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1025	HOH	0	-0.062	-0.064	37.549	0.001	0.001	0.000	0.000	0.000	0.000
123	A	1027	HOH	0	-0.041	-0.025	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1031	HOH	0	-0.087	-0.091	21.782	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1035	HOH	0	-0.039	-0.031	42.108	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1037	HOH	0	-0.016	-0.013	35.651	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1038	HOH	0	-0.044	-0.047	19.961	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1039	HOH	0	-0.051	-0.028	33.465	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1040	HOH	0	-0.020	-0.019	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1041	HOH	0	-0.076	-0.062	42.719	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1042	HOH	0	-0.050	-0.034	13.411	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1047	HOH	0	-0.101	-0.109	32.085	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1048	HOH	0	0.021	0.014	29.115	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1055	HOH	0	-0.038	-0.031	40.921	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1061	HOH	0	0.007	0.006	19.872	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1064	HOH	0	-0.058	-0.038	13.916	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	1067	HOH	0	-0.014	-0.010	20.243	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	1068	HOH	0	-0.032	-0.033	38.653	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1071	HOH	0	-0.048	-0.050	28.991	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1073	HOH	0	-0.052	-0.025	37.955	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1076	HOH	0	-0.085	-0.083	34.881	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1077	HOH	0	0.044	0.054	14.465	0.012	0.012	0.000	0.000	0.000	0.000
143	A	1080	HOH	0	-0.008	0.000	44.768	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1082	HOH	0	-0.059	-0.033	33.385	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1083	HOH	0	-0.043	-0.029	33.092	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1084	HOH	0	-0.028	-0.032	13.912	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	1085	HOH	0	-0.079	-0.049	19.700	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	1089	HOH	0	-0.059	-0.090	23.960	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1091	HOH	0	-0.038	-0.017	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	1094	HOH	0	-0.035	-0.034	28.586	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1095	HOH	0	0.028	0.039	42.218	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1100	HOH	0	-0.058	-0.041	35.536	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1101	HOH	0	-0.059	-0.052	28.389	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1104	HOH	0	-0.019	-0.011	36.756	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1105	HOH	0	0.002	-0.006	36.370	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1109	HOH	0	-0.084	-0.075	36.064	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1111	HOH	0	-0.043	-0.035	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	1112	HOH	0	-0.003	-0.010	36.915	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1115	HOH	0	-0.001	-0.004	40.391	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1118	HOH	0	0.004	0.001	43.230	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1120	HOH	0	0.012	0.012	30.138	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1121	HOH	0	-0.034	-0.019	8.243	0.026	0.026	0.000	0.000	0.000	0.000
163	A	1125	HOH	0	-0.021	-0.029	20.980	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1132	HOH	0	0.009	0.000	35.741	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1133	HOH	0	-0.022	-0.015	39.756	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1138	HOH	0	0.014	0.015	40.915	0.000	0.000	0.000	0.000	0.000	0.000

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