FMO DATABASE

FMODB ID: K92M3

Calculation Name: 4E2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E2U

Chain ID: A

ChEMBL ID:

UniProt ID: O58001

Base Structure: X-ray

Registration Date: 2023-06-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1798777.314157
FMO2-HF: Nuclear repulsion	1732165.27848
FMO2-HF: Total energy	-66612.035677
FMO2-MP2: Total energy	-66808.353664

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:-4:SER)

Summations of interaction energy for fragment #1(A:-4: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.
-2.356	0.807	1.257	-2.227	-2.193	-0.001

Interaction energy analysis for fragmet #1(A:-4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / 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

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	A	-2	HIS	0	0.028	0.003	3.819	-1.364	0.980	-0.009	-1.221	-1.114	0.003
4	A	-1	MET	0	-0.067	0.002	6.122	0.314	0.314	0.000	0.000	0.000	0.000
5	A	1	ALA	0	-0.004	-0.010	8.440	-0.305	-0.305	0.000	0.000	0.000	0.000
6	A	2	PHE	0	0.006	-0.006	10.814	0.008	0.008	0.000	0.000	0.000	0.000
7	A	3	ALA	0	0.024	0.004	14.609	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.892	0.954	17.455	0.316	0.316	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.867	-0.922	19.429	-0.238	-0.238	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.066	-0.039	18.083	0.019	0.019	0.000	0.000	0.000	0.000
11	A	7	GLU	-1	-0.912	-0.958	20.623	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	8	VAL	0	-0.038	-0.025	18.826	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	9	TYR	0	-0.031	-0.049	21.913	0.006	0.006	0.000	0.000	0.000	0.000
14	A	10	TYR	0	-0.067	-0.067	21.931	0.008	0.008	0.000	0.000	0.000	0.000
15	A	11	GLU	-1	-0.770	-0.828	23.903	0.005	0.005	0.000	0.000	0.000	0.000
16	A	12	ASN	0	0.032	0.026	25.058	0.005	0.005	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.884	-0.933	27.166	0.020	0.020	0.000	0.000	0.000	0.000
18	A	14	THR	0	-0.085	-0.053	29.217	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	VAL	0	-0.033	-0.008	30.842	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.003	-0.001	28.693	0.000	0.000	0.000	0.000	0.000	0.000
21	A	17	HIS	0	0.008	-0.003	26.406	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	18	MET	0	-0.031	-0.022	26.195	0.001	0.001	0.000	0.000	0.000	0.000
23	A	19	GLU	-1	-0.727	-0.809	24.217	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	20	SER	0	0.017	-0.017	22.945	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.004	-0.003	15.449	0.008	0.008	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.845	-0.930	19.420	-0.248	-0.248	0.000	0.000	0.000	0.000
27	A	23	GLU	-1	-0.859	-0.890	20.903	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	24	MET	0	0.009	0.025	20.262	0.008	0.008	0.000	0.000	0.000	0.000
29	A	25	TYR	0	-0.053	-0.077	15.434	0.011	0.011	0.000	0.000	0.000	0.000
30	A	26	SER	0	-0.021	-0.011	20.098	0.019	0.019	0.000	0.000	0.000	0.000
31	A	27	LYS	1	0.781	0.886	23.396	0.070	0.070	0.000	0.000	0.000	0.000
32	A	28	TYR	0	0.027	-0.027	21.413	0.012	0.012	0.000	0.000	0.000	0.000
33	A	29	ALA	0	0.006	0.013	21.066	0.014	0.014	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.108	-0.066	22.561	0.009	0.009	0.000	0.000	0.000	0.000
35	A	31	MET	0	-0.113	-0.036	25.209	0.009	0.009	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.045	-0.041	21.859	0.006	0.006	0.000	0.000	0.000	0.000
37	A	33	GLY	0	-0.004	0.016	22.829	0.013	0.013	0.000	0.000	0.000	0.000
38	A	34	GLU	-1	-0.798	-0.875	18.637	-0.166	-0.166	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.031	-0.019	15.948	0.015	0.015	0.000	0.000	0.000	0.000
40	A	36	PRO	0	-0.008	-0.010	14.807	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	37	PHE	0	-0.040	-0.021	8.162	0.098	0.098	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.848	-0.901	4.718	0.944	0.921	-0.001	-0.007	0.031	0.000
43	A	39	ASN	0	-0.047	-0.025	6.156	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	40	GLY	0	-0.014	-0.008	9.284	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	41	TYR	0	-0.064	-0.024	12.149	0.123	0.123	0.000	0.000	0.000	0.000
46	A	42	ALA	0	0.035	0.014	12.504	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	43	VAL	0	0.016	0.020	14.445	0.009	0.009	0.000	0.000	0.000	0.000
48	A	44	PRO	0	0.006	0.008	17.051	0.013	0.013	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.016	0.016	17.759	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	46	ASP	-1	-0.852	-0.919	20.026	0.096	0.096	0.000	0.000	0.000	0.000
51	A	47	ASN	0	-0.084	-0.053	23.028	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	48	VAL	0	0.029	0.034	21.068	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	49	PHE	0	-0.053	-0.035	21.579	0.018	0.018	0.000	0.000	0.000	0.000
54	A	50	VAL	0	0.030	0.016	18.717	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	51	TYR	0	-0.051	-0.039	22.082	0.017	0.017	0.000	0.000	0.000	0.000
56	A	52	THR	0	-0.024	-0.015	18.433	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.018	0.000	20.324	0.001	0.001	0.000	0.000	0.000	0.000
58	A	54	ASP	-1	-0.793	-0.880	20.341	0.103	0.103	0.000	0.000	0.000	0.000
59	A	55	ILE	0	-0.031	-0.035	18.728	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.036	-0.005	22.244	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	57	SER	0	-0.053	-0.059	24.175	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	58	GLY	0	-0.001	0.002	25.769	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	59	GLU	-1	-0.865	-0.898	26.251	0.066	0.066	0.000	0.000	0.000	0.000
64	A	60	ILE	0	0.009	0.008	25.103	0.003	0.003	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.780	0.881	23.336	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	62	LYS	1	0.890	0.930	24.008	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	63	THR	0	-0.015	-0.028	19.124	0.011	0.011	0.000	0.000	0.000	0.000
68	A	64	ARG	1	0.866	0.919	18.982	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	65	ALA	0	0.039	0.024	16.792	0.015	0.015	0.000	0.000	0.000	0.000
70	A	66	SER	0	-0.060	-0.042	13.245	0.003	0.003	0.000	0.000	0.000	0.000
71	A	67	TYR	0	-0.036	-0.038	8.565	0.018	0.018	0.000	0.000	0.000	0.000
72	A	68	ILE	0	0.012	0.032	14.143	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	69	TYR	0	-0.055	-0.072	8.813	0.206	0.206	0.000	0.000	0.000	0.000
74	A	70	ARG	1	0.840	0.908	12.629	0.189	0.189	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.788	-0.869	8.453	-1.764	-1.764	0.000	0.000	0.000	0.000
76	A	72	LYS	1	0.863	0.936	12.533	0.484	0.484	0.000	0.000	0.000	0.000
77	A	73	VAL	0	0.035	0.024	10.712	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.830	-0.905	13.220	-0.421	-0.421	0.000	0.000	0.000	0.000
79	A	75	LYS	1	0.783	0.864	14.453	0.531	0.531	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.015	-0.002	13.488	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	77	ILE	0	-0.012	-0.002	15.149	0.053	0.053	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.797	-0.887	16.930	-0.221	-0.221	0.000	0.000	0.000	0.000
83	A	79	ILE	0	0.012	0.000	17.420	0.016	0.016	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.818	0.910	21.330	0.185	0.185	0.000	0.000	0.000	0.000
85	A	81	LEU	0	0.040	0.021	23.815	0.008	0.008	0.000	0.000	0.000	0.000
86	A	82	SER	0	-0.010	-0.026	27.169	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	83	SER	0	-0.026	-0.007	29.341	0.001	0.001	0.000	0.000	0.000	0.000
88	A	84	GLY	0	-0.016	-0.008	30.151	0.002	0.002	0.000	0.000	0.000	0.000
89	A	85	TYR	0	0.007	-0.005	22.602	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	86	SER	0	-0.024	-0.030	23.365	0.002	0.002	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.062	0.059	17.451	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	88	LYS	1	0.840	0.903	18.158	0.237	0.237	0.000	0.000	0.000	0.000
93	A	89	VAL	0	0.046	0.027	13.011	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	90	THR	0	0.061	0.030	8.677	0.113	0.113	0.000	0.000	0.000	0.000
95	A	91	PRO	0	0.007	-0.015	10.869	0.070	0.070	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.007	0.000	6.519	0.146	0.146	0.000	0.000	0.000	0.000
97	A	93	HIS	0	-0.012	0.008	9.144	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	94	PRO	0	-0.021	-0.007	9.073	0.095	0.095	0.000	0.000	0.000	0.000
99	A	95	VAL	0	0.013	-0.004	12.082	0.004	0.004	0.000	0.000	0.000	0.000
100	A	96	LEU	0	0.020	0.014	15.702	0.029	0.029	0.000	0.000	0.000	0.000
101	A	97	LEU	0	-0.009	-0.008	18.491	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	98	PHE	0	0.023	0.006	21.163	0.019	0.019	0.000	0.000	0.000	0.000
103	A	99	ARG	1	0.734	0.839	19.350	0.064	0.064	0.000	0.000	0.000	0.000
104	A	100	ASP	-1	-0.929	-0.947	24.258	0.033	0.033	0.000	0.000	0.000	0.000
105	A	101	GLY	0	0.053	0.027	24.512	0.010	0.010	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.021	-0.013	22.027	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	103	GLN	0	-0.037	-0.028	19.121	0.008	0.008	0.000	0.000	0.000	0.000
108	A	104	TRP	0	0.020	0.011	14.016	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	105	VAL	0	-0.013	-0.008	15.088	0.030	0.030	0.000	0.000	0.000	0.000
110	A	106	PRO	0	0.020	0.020	11.359	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	107	ALA	0	0.042	0.021	12.709	0.036	0.036	0.000	0.000	0.000	0.000
112	A	108	ALA	0	-0.033	-0.029	13.856	0.037	0.037	0.000	0.000	0.000	0.000
113	A	109	GLU	-1	-0.947	-0.967	14.798	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	110	VAL	0	-0.042	-0.004	17.126	0.039	0.039	0.000	0.000	0.000	0.000
115	A	111	LYS	1	0.852	0.911	19.536	0.074	0.074	0.000	0.000	0.000	0.000
116	A	112	PRO	0	-0.009	-0.017	23.134	0.002	0.002	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.012	0.001	26.436	0.007	0.007	0.000	0.000	0.000	0.000
118	A	114	ASP	-1	-0.772	-0.835	22.392	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.002	-0.002	24.887	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	116	VAL	0	0.012	0.002	20.846	0.002	0.002	0.000	0.000	0.000	0.000
121	A	117	VAL	0	-0.010	-0.005	21.941	0.010	0.010	0.000	0.000	0.000	0.000
122	A	118	GLY	0	0.005	-0.001	22.640	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	119	VAL	0	-0.037	-0.018	24.656	0.010	0.010	0.000	0.000	0.000	0.000
124	A	120	ARG	1	0.863	0.900	26.859	0.036	0.036	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.048	-0.034	30.004	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.016	0.017	30.743	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.967	-0.966	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.003	-0.009	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.806	-0.878	27.807	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.002	-0.012	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.016	-0.007	26.173	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.869	-0.922	26.236	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	139	VAL	0	-0.016	-0.007	22.817	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.017	0.005	26.047	0.006	0.006	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.032	-0.037	26.381	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.021	0.018	20.895	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.818	0.903	21.361	0.243	0.243	0.000	0.000	0.000	0.000
138	A	144	ILE	0	0.030	0.027	15.920	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	145	ILE	0	-0.052	-0.031	18.890	0.047	0.047	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.808	-0.891	18.796	-0.433	-0.433	0.000	0.000	0.000	0.000
141	A	147	TYR	0	-0.069	-0.051	16.883	0.062	0.062	0.000	0.000	0.000	0.000
142	A	148	ASN	0	-0.035	-0.032	17.872	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.014	-0.010	17.861	0.033	0.033	0.000	0.000	0.000	0.000
144	A	150	TRP	0	0.032	0.011	15.547	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.023	0.016	12.041	0.057	0.057	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.013	-0.019	13.140	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.758	-0.859	9.857	-0.375	-0.375	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.010	-0.002	12.418	0.044	0.044	0.000	0.000	0.000	0.000
149	A	155	VAL	0	0.028	0.031	9.531	0.005	0.005	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.038	0.021	12.300	0.028	0.028	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.034	-0.034	12.841	0.019	0.019	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.911	-0.903	13.924	0.172	0.172	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.016	-0.021	16.120	0.019	0.019	0.000	0.000	0.000	0.000
154	A	160	HIS	0	-0.072	-0.022	11.056	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.012	-0.006	12.956	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.039	0.039	14.367	0.027	0.027	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.020	0.003	18.477	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.017	0.020	21.088	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.035	0.002	22.660	0.011	0.011	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.063	-0.026	24.188	0.009	0.009	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.034	0.018	25.871	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.030	-0.011	21.553	0.007	0.007	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.001	0.007	18.751	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.035	-0.008	16.413	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	171	HIS	1	0.888	0.937	10.054	0.068	0.068	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.003	-0.035	9.618	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.015	0.008	6.475	0.025	0.025	0.000	0.000	0.000	0.000
168	A	174	GLN	0	-0.001	0.004	2.203	-0.916	-0.074	1.267	-0.999	-1.110	-0.004

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:SER)