FMO DATABASE

FMODB ID: 8553Y

Calculation Name: 5JSZ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: C

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-06-21

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574437.054664
FMO2-HF: Nuclear repulsion	1510738.020973
FMO2-HF: Total energy	-63699.033691
FMO2-MP2: Total energy	-63882.713007

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:9:SER)

Summations of interaction energy for fragment #1(C:9:SER)

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.
-14.802	-11.19	0.173	-1.676	-2.108	-0.001

Interaction energy analysis for fragmet #1(C:9:SER)

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 : -0.010

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	11	LEU	0	-0.036	-0.028	3.787	-1.467	0.187	-0.011	-0.799	-0.844	0.005
4	C	12	GLU	-1	-0.790	-0.907	2.843	-6.497	-5.758	0.171	-0.298	-0.612	-0.002
5	C	13	LEU	0	-0.005	0.016	4.387	0.439	0.522	-0.001	-0.004	-0.078	0.000
6	C	14	ARG	1	0.926	0.951	7.476	1.129	1.129	0.000	0.000	0.000	0.000
7	C	15	GLU	-1	-0.883	-0.935	3.625	-11.628	-10.492	0.014	-0.575	-0.574	-0.004
8	C	16	LEU	0	0.004	-0.009	7.095	0.527	0.527	0.000	0.000	0.000	0.000
9	C	17	VAL	0	-0.013	0.002	9.752	0.315	0.315	0.000	0.000	0.000	0.000
10	C	18	LEU	0	0.044	0.008	11.445	0.199	0.199	0.000	0.000	0.000	0.000
11	C	19	LEU	0	0.041	0.024	10.464	0.182	0.182	0.000	0.000	0.000	0.000
12	C	20	ALA	0	0.021	0.011	12.555	0.199	0.199	0.000	0.000	0.000	0.000
13	C	21	MET	0	-0.015	-0.001	15.316	0.122	0.122	0.000	0.000	0.000	0.000
14	C	22	VAL	0	-0.002	-0.010	14.543	0.128	0.128	0.000	0.000	0.000	0.000
15	C	23	ILE	0	-0.023	0.007	15.388	0.092	0.092	0.000	0.000	0.000	0.000
16	C	24	ALA	0	0.006	0.009	18.232	0.088	0.088	0.000	0.000	0.000	0.000
17	C	25	ILE	0	-0.002	0.000	18.891	0.065	0.065	0.000	0.000	0.000	0.000
18	C	26	LYS	1	0.903	0.939	19.894	0.518	0.518	0.000	0.000	0.000	0.000
19	C	27	VAL	0	-0.033	-0.002	22.067	0.045	0.045	0.000	0.000	0.000	0.000
20	C	28	ILE	0	-0.036	-0.017	24.287	0.040	0.040	0.000	0.000	0.000	0.000
21	C	29	LEU	0	-0.064	-0.053	23.433	0.033	0.033	0.000	0.000	0.000	0.000
22	C	30	GLY	0	0.003	0.012	26.535	0.020	0.020	0.000	0.000	0.000	0.000
23	C	31	GLN	0	0.039	0.017	27.837	0.010	0.010	0.000	0.000	0.000	0.000
24	C	32	PHE	0	-0.060	-0.012	30.083	0.023	0.023	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.956	0.964	31.066	0.189	0.189	0.000	0.000	0.000	0.000
26	C	34	VAL	0	-0.004	0.024	33.196	0.013	0.013	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.042	0.027	33.379	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	36	ASN	0	-0.061	-0.038	36.345	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	37	ALA	0	0.054	0.010	39.427	0.002	0.002	0.000	0.000	0.000	0.000
30	C	38	THR	0	0.010	0.011	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	39	LEU	0	-0.027	-0.008	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	40	GLN	0	0.041	0.002	37.267	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	41	VAL	0	-0.055	-0.025	32.816	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	42	GLY	0	0.022	0.009	32.097	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	43	LEU	0	-0.002	0.009	27.783	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	44	GLY	0	0.073	0.038	25.067	0.003	0.003	0.000	0.000	0.000	0.000
37	C	45	PHE	0	0.020	-0.006	23.634	-0.040	-0.040	0.000	0.000	0.000	0.000
38	C	46	ILE	0	0.047	0.031	22.024	-0.034	-0.034	0.000	0.000	0.000	0.000
39	C	47	GLY	0	0.057	0.020	20.006	-0.040	-0.040	0.000	0.000	0.000	0.000
40	C	48	SER	0	0.007	0.003	18.373	-0.078	-0.078	0.000	0.000	0.000	0.000
41	C	49	VAL	0	0.033	0.021	17.905	-0.033	-0.033	0.000	0.000	0.000	0.000
42	C	50	MET	0	-0.074	-0.018	16.832	-0.034	-0.034	0.000	0.000	0.000	0.000
43	C	51	LEU	0	-0.005	-0.012	13.396	-0.096	-0.096	0.000	0.000	0.000	0.000
44	C	52	GLY	0	0.041	0.012	13.307	-0.094	-0.094	0.000	0.000	0.000	0.000
45	C	53	TYR	0	-0.059	-0.031	13.569	-0.032	-0.032	0.000	0.000	0.000	0.000
46	C	54	LEU	0	-0.029	-0.026	11.120	0.033	0.033	0.000	0.000	0.000	0.000
47	C	55	PHE	0	-0.012	0.009	8.425	-0.200	-0.200	0.000	0.000	0.000	0.000
48	C	56	GLY	0	0.043	0.021	8.825	-0.184	-0.184	0.000	0.000	0.000	0.000
49	C	57	PRO	0	-0.059	-0.013	10.972	-0.052	-0.052	0.000	0.000	0.000	0.000
50	C	58	TRP	0	0.027	-0.018	10.726	-0.016	-0.016	0.000	0.000	0.000	0.000
51	C	59	TRP	0	-0.006	0.024	7.490	0.197	0.197	0.000	0.000	0.000	0.000
52	C	60	GLY	0	0.059	0.008	10.753	0.047	0.047	0.000	0.000	0.000	0.000
53	C	61	PHE	0	-0.056	-0.027	13.644	0.073	0.073	0.000	0.000	0.000	0.000
54	C	62	ALA	0	0.030	0.012	12.978	0.069	0.069	0.000	0.000	0.000	0.000
55	C	63	GLY	0	0.031	0.002	14.393	0.022	0.022	0.000	0.000	0.000	0.000
56	C	64	GLY	0	-0.027	-0.018	15.654	0.067	0.067	0.000	0.000	0.000	0.000
57	C	65	ALA	0	0.035	0.022	18.400	0.050	0.050	0.000	0.000	0.000	0.000
58	C	66	LEU	0	0.000	0.000	15.366	0.038	0.038	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.060	-0.054	19.073	0.009	0.009	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.814	-0.908	21.332	-0.331	-0.331	0.000	0.000	0.000	0.000
61	C	69	LEU	0	-0.016	0.027	21.133	0.023	0.023	0.000	0.000	0.000	0.000
62	C	70	VAL	0	0.012	0.001	20.977	0.026	0.026	0.000	0.000	0.000	0.000
63	C	71	SER	0	0.031	0.003	24.115	0.030	0.030	0.000	0.000	0.000	0.000
64	C	72	SER	0	-0.091	-0.085	26.512	0.032	0.032	0.000	0.000	0.000	0.000
65	C	73	VAL	0	-0.013	-0.009	27.106	0.022	0.022	0.000	0.000	0.000	0.000
66	C	74	ILE	0	-0.052	-0.012	25.992	0.017	0.017	0.000	0.000	0.000	0.000
67	C	75	PHE	0	-0.071	-0.040	28.855	0.015	0.015	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.006	0.030	32.214	0.016	0.016	0.000	0.000	0.000	0.000
69	C	77	ASN	0	-0.059	0.000	29.708	0.023	0.023	0.000	0.000	0.000	0.000
70	C	78	LEU	0	0.046	0.008	31.942	0.005	0.005	0.000	0.000	0.000	0.000
71	C	79	GLY	0	-0.017	-0.018	29.346	-0.010	-0.010	0.000	0.000	0.000	0.000
72	C	80	GLY	0	0.000	-0.002	27.840	0.022	0.022	0.000	0.000	0.000	0.000
73	C	81	PHE	0	0.006	0.001	26.443	-0.027	-0.027	0.000	0.000	0.000	0.000
74	C	82	PHE	0	0.044	0.022	28.232	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	83	ILE	0	0.050	0.016	25.336	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	84	GLY	0	-0.001	-0.007	26.407	-0.013	-0.013	0.000	0.000	0.000	0.000
77	C	85	PHE	0	0.018	0.004	28.267	0.004	0.004	0.000	0.000	0.000	0.000
78	C	86	THR	0	0.031	0.039	22.806	-0.011	-0.011	0.000	0.000	0.000	0.000
79	C	87	LEU	0	0.019	0.016	22.178	-0.025	-0.025	0.000	0.000	0.000	0.000
80	C	88	THR	0	0.002	0.000	23.242	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	89	ALA	0	-0.013	-0.002	23.048	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	90	ALA	0	-0.012	-0.005	19.139	-0.042	-0.042	0.000	0.000	0.000	0.000
83	C	91	LEU	0	0.007	-0.015	19.043	-0.032	-0.032	0.000	0.000	0.000	0.000
84	C	92	GLY	0	0.005	0.001	20.516	0.005	0.005	0.000	0.000	0.000	0.000
85	C	93	PRO	0	-0.026	-0.012	16.391	0.020	0.020	0.000	0.000	0.000	0.000
86	C	94	MET	0	-0.010	0.036	15.568	-0.013	-0.013	0.000	0.000	0.000	0.000
87	C	95	ILE	0	0.017	0.000	17.041	0.024	0.024	0.000	0.000	0.000	0.000
88	C	96	TYR	0	-0.008	-0.003	18.806	0.029	0.029	0.000	0.000	0.000	0.000
89	C	97	GLY	0	0.057	0.013	14.752	0.005	0.005	0.000	0.000	0.000	0.000
90	C	98	PHE	0	-0.084	-0.051	14.876	0.023	0.023	0.000	0.000	0.000	0.000
91	C	99	PHE	0	0.001	-0.014	16.176	0.060	0.060	0.000	0.000	0.000	0.000
92	C	100	LEU	0	-0.007	-0.001	16.568	0.034	0.034	0.000	0.000	0.000	0.000
93	C	101	TYR	0	0.016	0.042	6.327	-0.039	-0.039	0.000	0.000	0.000	0.000
94	C	102	LYS	1	0.869	0.929	8.330	0.566	0.566	0.000	0.000	0.000	0.000
95	C	103	GLN	0	0.047	0.040	12.351	0.146	0.146	0.000	0.000	0.000	0.000
96	C	104	PRO	0	-0.044	-0.007	16.034	-0.052	-0.052	0.000	0.000	0.000	0.000
97	C	105	ILE	0	0.000	0.011	18.902	-0.032	-0.032	0.000	0.000	0.000	0.000
98	C	106	GLN	0	0.045	-0.012	21.203	0.034	0.034	0.000	0.000	0.000	0.000
99	C	107	ILE	0	0.053	0.036	24.419	-0.018	-0.018	0.000	0.000	0.000	0.000
100	C	108	TRP	0	-0.004	-0.006	26.309	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	109	ARG	1	0.909	0.978	20.360	0.018	0.018	0.000	0.000	0.000	0.000
102	C	110	VAL	0	0.025	0.032	23.755	-0.013	-0.013	0.000	0.000	0.000	0.000
103	C	111	ILE	0	0.030	0.011	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
104	C	112	ALA	0	0.016	0.010	25.207	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	113	SER	0	-0.009	-0.035	22.195	-0.008	-0.008	0.000	0.000	0.000	0.000
106	C	114	VAL	0	-0.040	-0.016	24.116	-0.021	-0.021	0.000	0.000	0.000	0.000
107	C	115	ILE	0	0.064	0.025	26.639	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	116	CYS	0	0.031	0.100	25.150	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	117	VAL	0	0.025	0.006	23.485	0.000	0.000	0.000	0.000	0.000	0.000
110	C	118	THR	0	-0.056	-0.081	26.273	0.001	0.001	0.000	0.000	0.000	0.000
111	C	119	VAL	0	0.063	0.014	29.880	0.001	0.001	0.000	0.000	0.000	0.000
112	C	120	ILE	0	0.008	0.001	25.114	0.003	0.003	0.000	0.000	0.000	0.000
113	C	121	CYS	0	-0.024	-0.016	25.863	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	122	ASN	0	-0.004	0.003	27.988	0.000	0.000	0.000	0.000	0.000	0.000
115	C	123	ILE	0	-0.005	0.026	30.018	0.007	0.007	0.000	0.000	0.000	0.000
116	C	124	GLY	0	0.012	0.059	32.139	0.002	0.002	0.000	0.000	0.000	0.000
117	C	125	LEU	0	-0.008	-0.001	26.677	0.003	0.003	0.000	0.000	0.000	0.000
118	C	126	ASN	0	-0.001	0.000	30.799	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	127	THR	0	-0.122	-0.113	32.637	0.005	0.005	0.000	0.000	0.000	0.000
120	C	128	LEU	0	-0.023	-0.015	32.596	0.005	0.005	0.000	0.000	0.000	0.000
121	C	129	TRP	0	0.013	-0.022	28.399	0.013	0.013	0.000	0.000	0.000	0.000
122	C	130	VAL	0	-0.030	-0.001	34.493	0.000	0.000	0.000	0.000	0.000	0.000
123	C	131	SER	0	-0.055	-0.035	37.745	0.006	0.006	0.000	0.000	0.000	0.000
124	C	132	MET	0	-0.026	0.001	34.416	0.002	0.002	0.000	0.000	0.000	0.000
125	C	133	MET	0	-0.016	0.010	36.241	0.006	0.006	0.000	0.000	0.000	0.000
126	C	134	TYR	0	-0.034	-0.015	40.551	0.003	0.003	0.000	0.000	0.000	0.000
127	C	135	GLY	0	0.064	0.036	43.664	0.002	0.002	0.000	0.000	0.000	0.000
128	C	136	ILE	0	-0.044	-0.021	43.734	0.004	0.004	0.000	0.000	0.000	0.000
129	C	137	ASN	0	0.062	0.037	43.731	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	138	PHE	0	0.109	0.036	36.311	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	139	MET	0	0.035	-0.003	41.016	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	140	VAL	0	0.001	0.013	43.386	0.000	0.000	0.000	0.000	0.000	0.000
133	C	141	ALA	0	0.040	0.044	39.561	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	142	LEU	0	0.011	0.006	37.723	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	143	SER	0	-0.067	-0.060	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	144	SER	0	-0.034	-0.025	41.593	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	145	ARG	1	0.935	0.965	34.369	0.138	0.138	0.000	0.000	0.000	0.000
138	C	146	ILE	0	0.064	0.038	37.846	-0.005	-0.005	0.000	0.000	0.000	0.000
139	C	147	LEU	0	0.035	0.022	39.180	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	148	LYS	1	0.906	0.939	37.107	0.113	0.113	0.000	0.000	0.000	0.000
141	C	149	GLU	-1	-0.843	-0.952	32.921	-0.161	-0.161	0.000	0.000	0.000	0.000
142	C	150	MET	0	-0.033	-0.004	35.344	0.002	0.002	0.000	0.000	0.000	0.000
143	C	151	ILE	0	-0.058	-0.019	37.900	0.002	0.002	0.000	0.000	0.000	0.000
144	C	152	THR	0	-0.011	-0.011	34.107	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	153	PRO	0	0.019	0.040	31.400	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	154	TRP	0	0.060	-0.007	31.279	-0.008	-0.008	0.000	0.000	0.000	0.000
147	C	155	ILE	0	-0.024	-0.020	33.435	0.001	0.001	0.000	0.000	0.000	0.000
148	C	156	GLN	0	0.005	0.012	27.383	-0.018	-0.018	0.000	0.000	0.000	0.000
149	C	157	MET	0	-0.027	0.001	28.115	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	158	VAL	0	0.015	0.015	28.920	0.000	0.000	0.000	0.000	0.000	0.000
151	C	159	ALA	0	0.019	0.009	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	160	VAL	0	-0.075	-0.033	23.327	-0.021	-0.021	0.000	0.000	0.000	0.000
153	C	161	TRP	0	0.008	-0.012	24.124	-0.024	-0.024	0.000	0.000	0.000	0.000
154	C	162	PHE	0	0.066	0.027	24.283	-0.009	-0.009	0.000	0.000	0.000	0.000
155	C	163	ILE	0	-0.012	-0.002	23.880	-0.009	-0.009	0.000	0.000	0.000	0.000
156	C	164	LEU	0	-0.028	-0.002	18.493	-0.028	-0.028	0.000	0.000	0.000	0.000
157	C	165	GLU	-1	-0.784	-0.908	20.202	-0.179	-0.179	0.000	0.000	0.000	0.000
158	C	166	GLY	0	0.010	-0.003	20.685	0.002	0.002	0.000	0.000	0.000	0.000
159	C	167	LEU	0	0.002	-0.014	19.086	-0.019	-0.019	0.000	0.000	0.000	0.000
160	C	168	SER	0	-0.062	-0.019	16.625	-0.071	-0.071	0.000	0.000	0.000	0.000
161	C	169	ARG	1	0.946	0.945	15.718	0.135	0.135	0.000	0.000	0.000	0.000
162	C	170	VAL	0	-0.080	-0.023	17.663	0.016	0.016	0.000	0.000	0.000	0.000
163	C	171	LYS	1	0.925	0.951	15.800	0.481	0.481	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.025	0.013	10.951	-0.071	-0.071	0.000	0.000	0.000	0.000
165	C	173	SER	0	-0.015	0.012	13.184	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:SER)