FMO DATABASE

FMODB ID: JLLJ9

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	OptAll
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	-1571496.328775
FMO2-HF: Nuclear repulsion	1507795.347387
FMO2-HF: Total energy	-63700.981388
FMO2-MP2: Total energy	-63884.237536

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.
-22.379	-15.925	2.696	-4.404	-4.747	-0.039

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 : -0.005 / q_NPA : -0.007

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	0.018	0.003	3.869	-0.168	1.041	-0.012	-0.526	-0.671	0.002
4	C	12	GLU	-1	-0.788	-0.887	2.331	-5.688	-5.592	1.684	-0.687	-1.093	-0.002
5	C	13	LEU	0	-0.043	-0.017	4.113	0.590	0.655	0.000	-0.010	-0.056	0.000
6	C	14	ARG	1	0.976	0.973	7.844	1.293	1.293	0.000	0.000	0.000	0.000
7	C	15	GLU	-1	-0.870	-0.934	2.557	-22.637	-17.553	1.024	-3.181	-2.927	-0.039
8	C	16	LEU	0	0.057	0.007	6.421	0.709	0.709	0.000	0.000	0.000	0.000
9	C	17	VAL	0	-0.029	0.000	9.135	0.386	0.386	0.000	0.000	0.000	0.000
10	C	18	LEU	0	0.010	0.008	9.792	0.250	0.250	0.000	0.000	0.000	0.000
11	C	19	LEU	0	0.011	0.007	9.055	0.251	0.251	0.000	0.000	0.000	0.000
12	C	20	ALA	0	0.025	0.009	11.560	0.227	0.227	0.000	0.000	0.000	0.000
13	C	21	MET	0	-0.014	-0.002	14.509	0.151	0.151	0.000	0.000	0.000	0.000
14	C	22	VAL	0	0.000	-0.013	13.750	0.131	0.131	0.000	0.000	0.000	0.000
15	C	23	ILE	0	-0.023	0.014	14.354	0.097	0.097	0.000	0.000	0.000	0.000
16	C	24	ALA	0	0.019	0.015	17.596	0.090	0.090	0.000	0.000	0.000	0.000
17	C	25	ILE	0	-0.014	-0.010	17.841	0.068	0.068	0.000	0.000	0.000	0.000
18	C	26	LYS	1	0.874	0.930	18.914	0.504	0.504	0.000	0.000	0.000	0.000
19	C	27	VAL	0	-0.023	0.001	21.147	0.047	0.047	0.000	0.000	0.000	0.000
20	C	28	ILE	0	-0.007	0.002	23.645	0.040	0.040	0.000	0.000	0.000	0.000
21	C	29	LEU	0	-0.051	-0.042	22.803	0.035	0.035	0.000	0.000	0.000	0.000
22	C	30	GLY	0	0.004	0.014	25.750	0.020	0.020	0.000	0.000	0.000	0.000
23	C	31	GLN	0	0.060	0.034	27.082	0.011	0.011	0.000	0.000	0.000	0.000
24	C	32	PHE	0	-0.068	-0.022	28.731	0.023	0.023	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.898	0.934	30.055	0.187	0.187	0.000	0.000	0.000	0.000
26	C	34	VAL	0	0.043	0.026	32.252	0.011	0.011	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.049	0.014	32.257	-0.011	-0.011	0.000	0.000	0.000	0.000
28	C	36	ASN	0	-0.109	-0.038	35.617	0.006	0.006	0.000	0.000	0.000	0.000
29	C	37	ALA	0	0.072	0.026	38.631	0.003	0.003	0.000	0.000	0.000	0.000
30	C	38	THR	0	0.025	0.023	41.911	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	39	LEU	0	0.001	0.005	38.339	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	40	GLN	0	0.001	-0.026	36.630	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	41	VAL	0	-0.052	-0.025	31.730	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	42	GLY	0	0.038	0.024	31.429	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	43	LEU	0	0.013	0.016	26.746	0.000	0.000	0.000	0.000	0.000	0.000
36	C	44	GLY	0	0.067	0.043	24.078	0.002	0.002	0.000	0.000	0.000	0.000
37	C	45	PHE	0	-0.034	-0.035	22.774	-0.039	-0.039	0.000	0.000	0.000	0.000
38	C	46	ILE	0	0.043	0.017	21.181	-0.022	-0.022	0.000	0.000	0.000	0.000
39	C	47	GLY	0	0.040	0.018	19.217	-0.029	-0.029	0.000	0.000	0.000	0.000
40	C	48	SER	0	0.007	0.000	17.807	-0.076	-0.076	0.000	0.000	0.000	0.000
41	C	49	VAL	0	0.026	0.015	17.468	-0.030	-0.030	0.000	0.000	0.000	0.000
42	C	50	MET	0	-0.045	-0.008	15.639	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	51	LEU	0	-0.001	0.005	12.791	-0.089	-0.089	0.000	0.000	0.000	0.000
44	C	52	GLY	0	0.049	0.020	12.501	-0.097	-0.097	0.000	0.000	0.000	0.000
45	C	53	TYR	0	-0.042	-0.036	12.991	0.012	0.012	0.000	0.000	0.000	0.000
46	C	54	LEU	0	-0.010	-0.012	9.895	0.082	0.082	0.000	0.000	0.000	0.000
47	C	55	PHE	0	-0.005	-0.005	7.086	-0.117	-0.117	0.000	0.000	0.000	0.000
48	C	56	GLY	0	0.052	0.015	8.301	-0.085	-0.085	0.000	0.000	0.000	0.000
49	C	57	PRO	0	-0.041	-0.008	10.892	-0.072	-0.072	0.000	0.000	0.000	0.000
50	C	58	TRP	0	0.050	-0.001	10.343	-0.067	-0.067	0.000	0.000	0.000	0.000
51	C	59	TRP	0	-0.024	-0.005	5.211	0.697	0.697	0.000	0.000	0.000	0.000
52	C	60	GLY	0	0.007	-0.002	10.187	0.004	0.004	0.000	0.000	0.000	0.000
53	C	61	PHE	0	-0.029	-0.017	13.306	0.051	0.051	0.000	0.000	0.000	0.000
54	C	62	ALA	0	0.033	0.017	12.385	0.049	0.049	0.000	0.000	0.000	0.000
55	C	63	GLY	0	0.035	0.002	13.552	0.027	0.027	0.000	0.000	0.000	0.000
56	C	64	GLY	0	-0.003	-0.007	14.860	0.065	0.065	0.000	0.000	0.000	0.000
57	C	65	ALA	0	0.042	0.020	17.942	0.038	0.038	0.000	0.000	0.000	0.000
58	C	66	LEU	0	-0.019	-0.013	14.654	0.031	0.031	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.035	-0.035	18.562	0.024	0.024	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.813	-0.880	20.683	-0.326	-0.326	0.000	0.000	0.000	0.000
61	C	69	LEU	0	0.014	0.032	20.533	0.027	0.027	0.000	0.000	0.000	0.000
62	C	70	VAL	0	-0.002	-0.002	20.209	0.026	0.026	0.000	0.000	0.000	0.000
63	C	71	SER	0	0.025	0.012	23.326	0.035	0.035	0.000	0.000	0.000	0.000
64	C	72	SER	0	-0.041	-0.062	25.932	0.033	0.033	0.000	0.000	0.000	0.000
65	C	73	VAL	0	-0.024	-0.014	26.047	0.022	0.022	0.000	0.000	0.000	0.000
66	C	74	ILE	0	-0.053	-0.012	24.931	0.013	0.013	0.000	0.000	0.000	0.000
67	C	75	PHE	0	-0.070	-0.044	27.569	0.015	0.015	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.014	0.033	31.250	0.017	0.017	0.000	0.000	0.000	0.000
69	C	77	ASN	0	-0.088	-0.024	28.477	0.026	0.026	0.000	0.000	0.000	0.000
70	C	78	LEU	0	0.028	0.010	31.791	0.002	0.002	0.000	0.000	0.000	0.000
71	C	79	GLY	0	0.011	-0.007	28.490	-0.011	-0.011	0.000	0.000	0.000	0.000
72	C	80	GLY	0	-0.002	-0.013	26.932	0.020	0.020	0.000	0.000	0.000	0.000
73	C	81	PHE	0	0.014	0.004	25.628	-0.028	-0.028	0.000	0.000	0.000	0.000
74	C	82	PHE	0	0.033	0.015	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	83	ILE	0	0.037	0.013	24.764	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	84	GLY	0	0.020	0.010	25.905	-0.009	-0.009	0.000	0.000	0.000	0.000
77	C	85	PHE	0	0.026	0.010	27.466	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	86	THR	0	-0.019	-0.006	22.602	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	87	LEU	0	0.012	0.010	22.092	-0.023	-0.023	0.000	0.000	0.000	0.000
80	C	88	THR	0	-0.018	-0.029	23.109	0.007	0.007	0.000	0.000	0.000	0.000
81	C	89	ALA	0	-0.014	-0.012	22.863	0.003	0.003	0.000	0.000	0.000	0.000
82	C	90	ALA	0	0.003	0.020	18.997	-0.041	-0.041	0.000	0.000	0.000	0.000
83	C	91	LEU	0	0.018	-0.009	18.681	-0.023	-0.023	0.000	0.000	0.000	0.000
84	C	92	GLY	0	0.025	0.009	20.379	0.014	0.014	0.000	0.000	0.000	0.000
85	C	93	PRO	0	-0.042	-0.023	16.176	0.026	0.026	0.000	0.000	0.000	0.000
86	C	94	MET	0	-0.052	0.013	15.666	0.002	0.002	0.000	0.000	0.000	0.000
87	C	95	ILE	0	0.004	-0.007	16.929	0.042	0.042	0.000	0.000	0.000	0.000
88	C	96	TYR	0	0.012	-0.002	18.535	0.039	0.039	0.000	0.000	0.000	0.000
89	C	97	GLY	0	0.052	0.021	14.754	0.015	0.015	0.000	0.000	0.000	0.000
90	C	98	PHE	0	-0.036	-0.023	14.995	0.055	0.055	0.000	0.000	0.000	0.000
91	C	99	PHE	0	0.004	0.002	16.333	0.076	0.076	0.000	0.000	0.000	0.000
92	C	100	LEU	0	-0.026	-0.001	16.359	0.025	0.025	0.000	0.000	0.000	0.000
93	C	101	TYR	0	0.012	0.031	5.905	-0.100	-0.100	0.000	0.000	0.000	0.000
94	C	102	LYS	1	0.842	0.937	6.853	0.502	0.502	0.000	0.000	0.000	0.000
95	C	103	GLN	0	0.037	0.041	11.889	0.134	0.134	0.000	0.000	0.000	0.000
96	C	104	PRO	0	-0.016	-0.003	15.508	-0.054	-0.054	0.000	0.000	0.000	0.000
97	C	105	ILE	0	-0.006	-0.003	18.580	-0.025	-0.025	0.000	0.000	0.000	0.000
98	C	106	GLN	0	0.064	0.015	20.651	0.034	0.034	0.000	0.000	0.000	0.000
99	C	107	ILE	0	0.051	0.033	23.805	-0.013	-0.013	0.000	0.000	0.000	0.000
100	C	108	TRP	0	0.016	-0.003	26.082	-0.009	-0.009	0.000	0.000	0.000	0.000
101	C	109	ARG	1	0.827	0.915	18.744	-0.127	-0.127	0.000	0.000	0.000	0.000
102	C	110	VAL	0	0.014	0.022	23.556	-0.018	-0.018	0.000	0.000	0.000	0.000
103	C	111	ILE	0	0.025	0.005	24.471	-0.014	-0.014	0.000	0.000	0.000	0.000
104	C	112	ALA	0	0.029	0.022	25.097	-0.007	-0.007	0.000	0.000	0.000	0.000
105	C	113	SER	0	-0.005	-0.023	21.992	-0.013	-0.013	0.000	0.000	0.000	0.000
106	C	114	VAL	0	0.009	-0.006	23.925	-0.017	-0.017	0.000	0.000	0.000	0.000
107	C	115	ILE	0	0.046	0.031	26.115	-0.008	-0.008	0.000	0.000	0.000	0.000
108	C	116	CYS	0	-0.062	-0.009	24.987	-0.006	-0.006	0.000	0.000	0.000	0.000
109	C	117	VAL	0	0.049	0.029	22.800	-0.008	-0.008	0.000	0.000	0.000	0.000
110	C	118	THR	0	-0.031	-0.024	25.716	-0.005	-0.005	0.000	0.000	0.000	0.000
111	C	119	VAL	0	0.011	-0.005	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	120	ILE	0	0.002	0.002	25.039	0.002	0.002	0.000	0.000	0.000	0.000
113	C	121	CYS	0	-0.061	-0.038	25.428	-0.008	-0.008	0.000	0.000	0.000	0.000
114	C	122	ASN	0	0.016	-0.016	27.559	-0.012	-0.012	0.000	0.000	0.000	0.000
115	C	123	ILE	0	-0.018	-0.003	30.028	0.005	0.005	0.000	0.000	0.000	0.000
116	C	124	GLY	0	0.019	0.029	31.680	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	125	LEU	0	0.001	0.000	26.219	0.001	0.001	0.000	0.000	0.000	0.000
118	C	126	ASN	0	-0.010	-0.009	30.456	0.003	0.003	0.000	0.000	0.000	0.000
119	C	127	THR	0	-0.043	-0.036	31.945	0.004	0.004	0.000	0.000	0.000	0.000
120	C	128	LEU	0	-0.015	0.010	32.245	0.006	0.006	0.000	0.000	0.000	0.000
121	C	129	TRP	0	-0.026	-0.023	28.134	0.010	0.010	0.000	0.000	0.000	0.000
122	C	130	VAL	0	-0.018	-0.001	34.110	0.000	0.000	0.000	0.000	0.000	0.000
123	C	131	SER	0	-0.038	-0.044	37.242	0.007	0.007	0.000	0.000	0.000	0.000
124	C	132	MET	0	-0.039	-0.022	34.130	0.003	0.003	0.000	0.000	0.000	0.000
125	C	133	MET	0	-0.028	0.011	35.840	0.004	0.004	0.000	0.000	0.000	0.000
126	C	134	TYR	0	-0.027	-0.010	39.882	0.002	0.002	0.000	0.000	0.000	0.000
127	C	135	GLY	0	0.040	0.025	43.610	0.002	0.002	0.000	0.000	0.000	0.000
128	C	136	ILE	0	-0.033	-0.018	43.111	0.005	0.005	0.000	0.000	0.000	0.000
129	C	137	ASN	0	0.048	0.021	43.102	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	138	PHE	0	0.094	0.032	35.967	0.000	0.000	0.000	0.000	0.000	0.000
131	C	139	MET	0	0.042	0.014	40.928	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	140	VAL	0	0.005	0.012	43.162	0.000	0.000	0.000	0.000	0.000	0.000
133	C	141	ALA	0	0.042	0.026	39.359	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	142	LEU	0	0.004	0.003	37.410	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	143	SER	0	-0.052	-0.034	39.895	0.000	0.000	0.000	0.000	0.000	0.000
136	C	144	SER	0	0.007	0.003	41.337	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	145	ARG	1	0.822	0.916	32.292	0.138	0.138	0.000	0.000	0.000	0.000
138	C	146	ILE	0	0.054	0.019	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	147	LEU	0	0.006	0.007	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	148	LYS	1	0.883	0.937	36.456	0.101	0.101	0.000	0.000	0.000	0.000
141	C	149	GLU	-1	-0.744	-0.862	32.296	-0.143	-0.143	0.000	0.000	0.000	0.000
142	C	150	MET	0	-0.023	-0.009	34.771	0.005	0.005	0.000	0.000	0.000	0.000
143	C	151	ILE	0	-0.016	-0.001	36.931	0.004	0.004	0.000	0.000	0.000	0.000
144	C	152	THR	0	-0.025	-0.024	33.306	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	153	PRO	0	0.000	0.007	30.359	-0.007	-0.007	0.000	0.000	0.000	0.000
146	C	154	TRP	0	0.038	0.009	30.776	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	155	ILE	0	-0.001	0.008	32.438	0.002	0.002	0.000	0.000	0.000	0.000
148	C	156	GLN	0	-0.001	0.000	27.286	-0.015	-0.015	0.000	0.000	0.000	0.000
149	C	157	MET	0	-0.031	-0.002	27.555	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	158	VAL	0	0.008	0.014	27.691	0.001	0.001	0.000	0.000	0.000	0.000
151	C	159	ALA	0	0.004	0.002	27.760	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	160	VAL	0	-0.018	-0.023	22.239	-0.015	-0.015	0.000	0.000	0.000	0.000
153	C	161	TRP	0	-0.029	-0.020	23.207	-0.015	-0.015	0.000	0.000	0.000	0.000
154	C	162	PHE	0	0.054	0.027	23.562	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	163	ILE	0	0.003	0.007	22.732	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	164	LEU	0	0.008	0.010	17.473	-0.019	-0.019	0.000	0.000	0.000	0.000
157	C	165	GLU	-1	-0.813	-0.900	19.325	-0.044	-0.044	0.000	0.000	0.000	0.000
158	C	166	GLY	0	0.027	0.026	20.664	0.023	0.023	0.000	0.000	0.000	0.000
159	C	167	LEU	0	-0.006	-0.014	18.085	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	168	SER	0	-0.026	-0.037	15.527	-0.053	-0.053	0.000	0.000	0.000	0.000
161	C	169	ARG	1	0.870	0.941	15.187	0.062	0.062	0.000	0.000	0.000	0.000
162	C	170	VAL	0	0.021	0.003	17.087	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	171	LYS	1	0.898	0.947	14.958	0.381	0.381	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.019	0.006	10.108	-0.109	-0.109	0.000	0.000	0.000	0.000
165	C	173	SER	0	-0.030	0.006	13.318	0.083	0.083	0.000	0.000	0.000	0.000

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