FMO DATABASE

FMODB ID: KGZ83

Calculation Name: 1SZA-C-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 1SZA

Chain ID: C

ChEMBL ID:

UniProt ID: P39081

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1342058.932409
FMO2-HF: Nuclear repulsion	1285485.70453
FMO2-HF: Total energy	-56573.22788
FMO2-MP2: Total energy	-56738.327457

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:2:ASP)

Summations of interaction energy for fragment #1(C:2:ASP)

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.
-5.302	-2.943	18.773	-9.054	-12.078	0.099

Interaction energy analysis for fragmet #1(C:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.845 / q_NPA : -0.948

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	4	ASP	-1	-0.881	-0.941	2.023	46.082	46.217	8.538	-3.714	-4.959	0.044
4	C	5	THR	0	-0.064	-0.046	2.115	-36.244	-34.597	10.231	-5.062	-6.816	0.054
5	C	6	GLU	-1	-0.923	-0.953	4.093	21.784	22.361	0.004	-0.278	-0.303	0.001
6	C	7	VAL	0	-0.035	-0.020	5.829	-6.320	-6.320	0.000	0.000	0.000	0.000
7	C	8	ILE	0	0.019	0.027	5.776	-4.659	-4.659	0.000	0.000	0.000	0.000
8	C	9	VAL	0	0.001	-0.010	7.185	-4.501	-4.501	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.889	0.946	8.520	-30.901	-30.901	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.868	-0.937	11.524	21.205	21.205	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.032	-0.011	12.661	-2.163	-2.163	0.000	0.000	0.000	0.000
12	C	13	ASN	0	-0.036	-0.038	12.779	-2.678	-2.678	0.000	0.000	0.000	0.000
13	C	14	SER	0	0.061	0.029	15.744	-0.836	-0.836	0.000	0.000	0.000	0.000
14	C	15	ILE	0	-0.039	-0.007	16.237	-1.248	-1.248	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.026	-0.015	18.279	-1.152	-1.152	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-1.020	-1.011	18.736	14.166	14.166	0.000	0.000	0.000	0.000
17	C	18	GLU	-1	-0.897	-0.938	21.975	12.028	12.028	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.107	-0.037	23.431	-0.666	-0.666	0.000	0.000	0.000	0.000
19	C	20	THR	0	-0.024	-0.028	25.370	-0.322	-0.322	0.000	0.000	0.000	0.000
20	C	21	PHE	0	-0.024	-0.018	28.789	-0.504	-0.504	0.000	0.000	0.000	0.000
21	C	22	ASN	0	-0.015	-0.014	29.056	0.654	0.654	0.000	0.000	0.000	0.000
22	C	23	SER	0	0.036	0.031	26.723	-0.213	-0.213	0.000	0.000	0.000	0.000
23	C	24	ARG	1	1.010	0.994	26.854	-10.689	-10.689	0.000	0.000	0.000	0.000
24	C	25	PRO	0	0.038	0.026	25.539	0.367	0.367	0.000	0.000	0.000	0.000
25	C	26	ILE	0	0.071	0.045	21.985	0.487	0.487	0.000	0.000	0.000	0.000
26	C	27	ILE	0	0.011	0.003	21.792	0.605	0.605	0.000	0.000	0.000	0.000
27	C	28	THR	0	-0.060	-0.046	22.405	0.453	0.453	0.000	0.000	0.000	0.000
28	C	29	THR	0	-0.006	0.000	18.045	0.452	0.452	0.000	0.000	0.000	0.000
29	C	30	LEU	0	0.016	0.007	17.391	0.852	0.852	0.000	0.000	0.000	0.000
30	C	31	THR	0	-0.018	-0.014	17.548	0.531	0.531	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.981	0.986	17.546	-15.021	-15.021	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.008	0.011	12.573	0.615	0.615	0.000	0.000	0.000	0.000
33	C	34	ALA	0	0.019	0.010	13.429	1.651	1.651	0.000	0.000	0.000	0.000
34	C	35	GLU	-1	-0.915	-0.960	15.124	16.696	16.696	0.000	0.000	0.000	0.000
35	C	36	GLU	-1	-0.928	-0.968	13.425	19.930	19.930	0.000	0.000	0.000	0.000
36	C	37	ASN	0	-0.053	-0.020	9.215	4.728	4.728	0.000	0.000	0.000	0.000
37	C	38	ILE	0	0.042	0.027	10.728	0.887	0.887	0.000	0.000	0.000	0.000
38	C	39	SER	0	-0.043	-0.016	7.209	-1.656	-1.656	0.000	0.000	0.000	0.000
39	C	40	CYS	0	-0.019	-0.013	6.932	2.228	2.228	0.000	0.000	0.000	0.000
40	C	41	ALA	0	0.028	0.012	8.888	-1.827	-1.827	0.000	0.000	0.000	0.000
41	C	42	GLN	0	-0.026	-0.024	12.002	-1.528	-1.528	0.000	0.000	0.000	0.000
42	C	43	TYR	0	0.047	0.027	6.223	-2.321	-2.321	0.000	0.000	0.000	0.000
43	C	44	PHE	0	0.001	0.002	10.825	-1.221	-1.221	0.000	0.000	0.000	0.000
44	C	45	VAL	0	-0.025	-0.012	13.944	-1.337	-1.337	0.000	0.000	0.000	0.000
45	C	46	ASP	-1	-0.859	-0.930	14.553	16.879	16.879	0.000	0.000	0.000	0.000
46	C	47	ALA	0	-0.023	-0.004	14.908	-1.006	-1.006	0.000	0.000	0.000	0.000
47	C	48	ILE	0	0.013	-0.005	16.800	-1.087	-1.087	0.000	0.000	0.000	0.000
48	C	49	GLU	-1	-0.868	-0.947	19.687	12.637	12.637	0.000	0.000	0.000	0.000
49	C	50	SER	0	-0.010	0.001	19.473	-1.029	-1.029	0.000	0.000	0.000	0.000
50	C	51	ARG	1	0.921	0.967	21.057	-13.227	-13.227	0.000	0.000	0.000	0.000
51	C	52	ILE	0	-0.011	-0.014	22.719	-0.665	-0.665	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.946	-0.976	24.788	10.818	10.818	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.856	0.936	22.394	-12.883	-12.883	0.000	0.000	0.000	0.000
54	C	55	CYS	0	-0.045	0.012	26.117	-0.289	-0.289	0.000	0.000	0.000	0.000
55	C	56	MET	0	0.025	0.007	27.729	-0.341	-0.341	0.000	0.000	0.000	0.000
56	C	57	PRO	0	0.053	0.003	31.315	0.179	0.179	0.000	0.000	0.000	0.000
57	C	58	LYS	1	0.969	0.969	32.948	-8.024	-8.024	0.000	0.000	0.000	0.000
58	C	59	GLN	0	0.002	-0.004	29.011	-0.122	-0.122	0.000	0.000	0.000	0.000
59	C	60	LYS	1	0.896	0.967	28.270	-9.882	-9.882	0.000	0.000	0.000	0.000
60	C	61	LEU	0	0.001	0.004	28.481	0.210	0.210	0.000	0.000	0.000	0.000
61	C	62	TYR	0	0.015	0.000	28.027	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	63	ALA	0	0.039	0.036	24.190	0.340	0.340	0.000	0.000	0.000	0.000
63	C	64	PHE	0	0.036	0.001	24.449	0.356	0.356	0.000	0.000	0.000	0.000
64	C	65	TYR	0	-0.033	-0.021	26.820	-0.143	-0.143	0.000	0.000	0.000	0.000
65	C	66	ALA	0	0.017	0.021	21.862	0.060	0.060	0.000	0.000	0.000	0.000
66	C	67	LEU	0	-0.004	0.015	22.264	0.307	0.307	0.000	0.000	0.000	0.000
67	C	68	ASP	-1	-0.841	-0.933	23.320	10.840	10.840	0.000	0.000	0.000	0.000
68	C	69	SER	0	-0.034	-0.033	23.902	-0.205	-0.205	0.000	0.000	0.000	0.000
69	C	70	ILE	0	0.018	0.021	18.118	0.029	0.029	0.000	0.000	0.000	0.000
70	C	71	CYS	0	-0.044	-0.023	21.887	0.226	0.226	0.000	0.000	0.000	0.000
71	C	72	LYS	1	0.877	0.940	23.715	-10.367	-10.367	0.000	0.000	0.000	0.000
72	C	73	ASN	0	-0.074	-0.040	23.968	-0.616	-0.616	0.000	0.000	0.000	0.000
73	C	74	VAL	0	0.026	0.051	18.224	0.071	0.071	0.000	0.000	0.000	0.000
74	C	75	GLY	0	0.012	0.023	21.690	-0.133	-0.133	0.000	0.000	0.000	0.000
75	C	76	SER	0	-0.049	-0.022	21.036	0.607	0.607	0.000	0.000	0.000	0.000
76	C	77	PRO	0	0.075	0.026	15.770	0.277	0.277	0.000	0.000	0.000	0.000
77	C	78	TYR	0	0.003	-0.023	14.424	-0.148	-0.148	0.000	0.000	0.000	0.000
78	C	79	THR	0	0.039	0.013	19.394	-0.173	-0.173	0.000	0.000	0.000	0.000
79	C	80	ILE	0	0.002	0.006	20.753	-0.491	-0.491	0.000	0.000	0.000	0.000
80	C	81	TYR	0	-0.036	-0.033	14.821	-0.824	-0.824	0.000	0.000	0.000	0.000
81	C	82	PHE	0	0.072	0.023	19.474	-0.252	-0.252	0.000	0.000	0.000	0.000
82	C	83	SER	0	-0.019	-0.013	22.371	-0.705	-0.705	0.000	0.000	0.000	0.000
83	C	84	ARG	1	0.887	0.958	18.706	-14.994	-14.994	0.000	0.000	0.000	0.000
84	C	85	ASN	0	-0.029	-0.009	22.387	-0.891	-0.891	0.000	0.000	0.000	0.000
85	C	86	LEU	0	0.030	0.027	25.787	-0.361	-0.361	0.000	0.000	0.000	0.000
86	C	87	PHE	0	0.002	-0.004	27.498	-0.336	-0.336	0.000	0.000	0.000	0.000
87	C	88	ASN	0	0.013	-0.009	28.917	-0.546	-0.546	0.000	0.000	0.000	0.000
88	C	89	LEU	0	0.058	0.031	24.083	-0.369	-0.369	0.000	0.000	0.000	0.000
89	C	90	TYR	0	0.019	0.012	28.780	-0.286	-0.286	0.000	0.000	0.000	0.000
90	C	91	LYS	1	0.945	0.977	31.381	-8.425	-8.425	0.000	0.000	0.000	0.000
91	C	92	ARG	1	0.932	0.952	30.576	-9.953	-9.953	0.000	0.000	0.000	0.000
92	C	93	THR	0	0.017	0.009	30.114	-0.095	-0.095	0.000	0.000	0.000	0.000
93	C	94	TYR	0	0.019	-0.002	32.758	-0.247	-0.247	0.000	0.000	0.000	0.000
94	C	95	LEU	0	-0.073	-0.054	36.000	-0.239	-0.239	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.029	0.000	33.081	-0.157	-0.157	0.000	0.000	0.000	0.000
96	C	97	VAL	0	-0.051	0.002	34.245	0.013	0.013	0.000	0.000	0.000	0.000
97	C	98	ASP	-1	-0.843	-0.916	37.288	7.761	7.761	0.000	0.000	0.000	0.000
98	C	99	ASN	0	0.093	0.007	39.902	0.173	0.173	0.000	0.000	0.000	0.000
99	C	100	THR	0	0.015	0.021	40.158	-0.028	-0.028	0.000	0.000	0.000	0.000
100	C	101	THR	0	-0.030	-0.035	35.049	0.156	0.156	0.000	0.000	0.000	0.000
101	C	102	ARG	1	0.911	0.968	36.970	-7.440	-7.440	0.000	0.000	0.000	0.000
102	C	103	THR	0	0.002	0.003	38.818	0.007	0.007	0.000	0.000	0.000	0.000
103	C	104	LYS	1	0.924	0.955	35.979	-8.305	-8.305	0.000	0.000	0.000	0.000
104	C	105	LEU	0	0.031	0.026	32.434	0.166	0.166	0.000	0.000	0.000	0.000
105	C	106	ILE	0	0.013	0.021	35.346	0.120	0.120	0.000	0.000	0.000	0.000
106	C	107	ASN	0	-0.022	-0.020	37.695	-0.112	-0.112	0.000	0.000	0.000	0.000
107	C	108	MET	0	-0.029	0.004	30.562	0.102	0.102	0.000	0.000	0.000	0.000
108	C	109	PHE	0	0.026	0.009	33.633	0.140	0.140	0.000	0.000	0.000	0.000
109	C	110	LYS	1	0.959	0.974	34.859	-7.475	-7.475	0.000	0.000	0.000	0.000
110	C	111	LEU	0	-0.001	-0.003	34.070	-0.016	-0.016	0.000	0.000	0.000	0.000
111	C	112	TRP	0	-0.055	-0.035	29.025	0.085	0.085	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.014	-0.011	32.891	0.144	0.144	0.000	0.000	0.000	0.000
113	C	114	ASN	0	-0.010	0.012	35.641	0.066	0.066	0.000	0.000	0.000	0.000
114	C	115	PRO	0	-0.009	0.011	30.945	-0.084	-0.084	0.000	0.000	0.000	0.000
115	C	116	ASN	0	-0.044	-0.038	29.309	-0.156	-0.156	0.000	0.000	0.000	0.000
116	C	117	ASP	-1	-0.928	-0.964	33.677	8.069	8.069	0.000	0.000	0.000	0.000
117	C	118	THR	0	-0.004	0.008	32.010	-0.089	-0.089	0.000	0.000	0.000	0.000
118	C	119	GLY	0	0.008	0.005	35.406	-0.100	-0.100	0.000	0.000	0.000	0.000
119	C	120	LEU	0	-0.051	-0.029	32.986	-0.123	-0.123	0.000	0.000	0.000	0.000
120	C	121	PRO	0	-0.031	-0.017	32.852	0.207	0.207	0.000	0.000	0.000	0.000
121	C	122	LEU	0	-0.005	0.008	26.976	0.187	0.187	0.000	0.000	0.000	0.000
122	C	123	PHE	0	-0.048	-0.039	24.855	0.425	0.425	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.903	-0.940	27.986	10.328	10.328	0.000	0.000	0.000	0.000
124	C	125	GLY	0	-0.001	-0.001	28.884	0.266	0.266	0.000	0.000	0.000	0.000
125	C	126	SER	0	0.014	-0.015	31.127	-0.117	-0.117	0.000	0.000	0.000	0.000
126	C	127	ALA	0	-0.026	-0.011	29.571	-0.217	-0.217	0.000	0.000	0.000	0.000
127	C	128	LEU	0	0.049	0.009	31.693	-0.185	-0.185	0.000	0.000	0.000	0.000
128	C	129	GLU	-1	-0.856	-0.916	33.905	8.134	8.134	0.000	0.000	0.000	0.000
129	C	130	LYS	1	0.941	0.970	32.694	-9.337	-9.337	0.000	0.000	0.000	0.000
130	C	131	ILE	0	-0.034	-0.017	31.611	-0.175	-0.175	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.915	-0.945	36.142	7.516	7.516	0.000	0.000	0.000	0.000
132	C	133	GLN	0	0.007	-0.005	39.236	-0.108	-0.108	0.000	0.000	0.000	0.000
133	C	134	PHE	0	-0.069	-0.033	37.528	-0.182	-0.182	0.000	0.000	0.000	0.000
134	C	135	LEU	0	0.008	-0.002	37.794	-0.164	-0.164	0.000	0.000	0.000	0.000
135	C	136	ILE	0	-0.010	0.003	41.300	-0.179	-0.179	0.000	0.000	0.000	0.000
136	C	137	LYS	1	0.905	0.957	43.570	-7.211	-7.211	0.000	0.000	0.000	0.000
137	C	138	ALA	0	-0.045	-0.017	42.056	-0.110	-0.110	0.000	0.000	0.000	0.000
138	C	139	SER	0	-0.073	-0.020	44.037	-0.058	-0.058	0.000	0.000	0.000	0.000
139	C	140	ALA	0	0.040	0.013	45.748	-0.124	-0.124	0.000	0.000	0.000	0.000
140	C	141	ALA	0	-0.028	-0.003	48.949	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASP)