FMO DATABASE

FMODB ID: MRMLZ

Calculation Name: 1WUD-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1WUD

Chain ID: A

ChEMBL ID:

UniProt ID: P15043

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-506927.730766
FMO2-HF: Nuclear repulsion	475705.454887
FMO2-HF: Total energy	-31222.275879
FMO2-MP2: Total energy	-31310.695681

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:530:ASN)

Summations of interaction energy for fragment #1(A:530:ASN)

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.
2.591	4.469	0.013	-0.95	-0.941	0.004

Interaction energy analysis for fragmet #1(A:530:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.174 / q_NPA : 0.064

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].
4	A	531	TYR	0	-0.055	0.072	3.338	-0.414	0.065	0.026	-0.251	-0.254	0.001
5	A	532	ASP	0	0.106	-0.120	3.796	-1.554	-0.473	-0.015	-0.656	-0.410	0.003
6	A	532	ASP	-1	-0.864	-0.779	7.707	-1.144	-1.144	0.000	0.000	0.000	0.000
7	A	533	ARG	0	0.130	-0.108	6.974	0.561	0.561	0.000	0.000	0.000	0.000
8	A	533	ARG	1	0.866	1.076	4.926	0.964	0.964	0.000	0.000	0.000	0.000
9	A	534	LYS	0	0.085	-0.103	8.636	0.263	0.263	0.000	0.000	0.000	0.000
10	A	534	LYS	1	0.854	1.088	11.809	0.508	0.508	0.000	0.000	0.000	0.000
11	A	535	LEU	0	0.033	-0.141	10.674	0.163	0.163	0.000	0.000	0.000	0.000
12	A	535	LEU	0	-0.031	0.158	10.205	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	536	PHE	0	0.124	-0.068	9.762	0.138	0.138	0.000	0.000	0.000	0.000
14	A	536	PHE	0	-0.055	0.086	8.897	0.014	0.014	0.000	0.000	0.000	0.000
15	A	537	ALA	0	0.085	-0.115	10.949	0.125	0.125	0.000	0.000	0.000	0.000
16	A	537	ALA	0	-0.098	0.102	13.413	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	538	LYS	0	-0.006	-0.142	13.882	0.063	0.063	0.000	0.000	0.000	0.000
18	A	538	LYS	1	0.840	1.060	15.105	0.355	0.355	0.000	0.000	0.000	0.000
19	A	539	LEU	0	0.080	-0.106	14.369	0.023	0.023	0.000	0.000	0.000	0.000
20	A	539	LEU	0	-0.045	0.139	11.913	0.015	0.015	0.000	0.000	0.000	0.000
21	A	540	ARG	0	0.131	-0.068	14.900	0.050	0.050	0.000	0.000	0.000	0.000
22	A	540	ARG	1	0.853	1.055	14.682	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	541	LYS	0	-0.023	-0.127	16.403	0.031	0.031	0.000	0.000	0.000	0.000
24	A	541	LYS	1	0.890	1.066	18.202	0.156	0.156	0.000	0.000	0.000	0.000
25	A	542	LEU	0	0.131	-0.073	18.867	0.010	0.010	0.000	0.000	0.000	0.000
26	A	542	LEU	0	-0.072	0.115	18.994	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	543	ARG	0	0.134	-0.095	19.008	0.003	0.003	0.000	0.000	0.000	0.000
28	A	543	ARG	1	0.657	0.971	16.638	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	544	LYS	0	0.070	-0.081	20.372	0.016	0.016	0.000	0.000	0.000	0.000
30	A	544	LYS	1	0.825	1.047	21.197	0.000	0.000	0.000	0.000	0.000	0.000
31	A	545	SER	0	0.067	-0.050	22.424	0.008	0.008	0.000	0.000	0.000	0.000
32	A	545	SER	0	-0.067	0.058	24.053	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	546	ILE	0	0.120	-0.031	23.871	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	546	ILE	0	-0.097	0.056	22.563	0.002	0.002	0.000	0.000	0.000	0.000
35	A	547	ALA	0	0.107	-0.089	24.288	0.002	0.002	0.000	0.000	0.000	0.000
36	A	547	ALA	0	-0.099	0.076	23.724	0.003	0.003	0.000	0.000	0.000	0.000
37	A	548	ASP	0	0.094	-0.108	25.658	0.008	0.008	0.000	0.000	0.000	0.000
38	A	548	ASP	-1	-1.028	-0.880	26.777	0.022	0.022	0.000	0.000	0.000	0.000
39	A	549	GLU	0	0.049	-0.121	28.113	0.001	0.001	0.000	0.000	0.000	0.000
40	A	549	GLU	-1	-1.060	-0.856	28.555	0.001	0.001	0.000	0.000	0.000	0.000
41	A	550	SER	0	0.006	-0.089	28.966	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	550	SER	0	-0.095	0.035	28.649	0.002	0.002	0.000	0.000	0.000	0.000
43	A	551	ASN	0	0.073	-0.050	30.284	0.005	0.005	0.000	0.000	0.000	0.000
44	A	551	ASN	0	-0.125	0.054	32.049	0.001	0.001	0.000	0.000	0.000	0.000
45	A	552	VAL	0	0.016	-0.098	28.047	0.002	0.002	0.000	0.000	0.000	0.000
46	A	552	VAL	0	-0.072	0.079	26.240	0.003	0.003	0.000	0.000	0.000	0.000
47	A	553	PRO	0	0.039	-0.086	24.863	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	554	PRO	0	0.105	0.009	20.868	0.008	0.008	0.000	0.000	0.000	0.000
49	A	555	TYR	0	0.079	0.028	20.050	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	555	TYR	0	-0.042	0.082	20.604	0.004	0.004	0.000	0.000	0.000	0.000
51	A	556	VAL	0	0.004	-0.117	21.076	0.025	0.025	0.000	0.000	0.000	0.000
52	A	556	VAL	0	-0.042	0.117	25.522	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	557	VAL	0	0.035	-0.080	22.246	0.003	0.003	0.000	0.000	0.000	0.000
54	A	557	VAL	0	-0.086	0.082	20.994	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	558	PHE	0	0.074	-0.115	17.911	0.006	0.006	0.000	0.000	0.000	0.000
56	A	558	PHE	0	-0.002	0.122	17.004	0.003	0.003	0.000	0.000	0.000	0.000
57	A	559	ASN	0	0.119	-0.013	17.315	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	559	ASN	0	-0.037	0.065	15.805	0.032	0.032	0.000	0.000	0.000	0.000
59	A	560	ASP	0	0.139	-0.107	14.091	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	560	ASP	-1	-0.907	-0.813	13.110	0.244	0.244	0.000	0.000	0.000	0.000
61	A	561	ALA	0	0.114	-0.083	11.311	0.016	0.016	0.000	0.000	0.000	0.000
62	A	561	ALA	0	-0.054	0.109	12.423	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	562	THR	0	0.064	-0.064	11.201	0.170	0.170	0.000	0.000	0.000	0.000
64	A	562	THR	0	-0.107	0.039	15.086	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	563	LEU	0	0.055	-0.094	12.316	0.021	0.021	0.000	0.000	0.000	0.000
66	A	563	LEU	0	-0.096	0.074	12.665	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	564	ILE	0	0.080	-0.081	8.440	-0.251	-0.251	0.000	0.000	0.000	0.000
68	A	564	ILE	0	-0.088	0.099	6.285	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	565	GLU	0	0.179	-0.075	7.615	0.059	0.059	0.000	0.000	0.000	0.000
70	A	565	GLU	-1	-0.921	-0.821	9.791	0.827	0.827	0.000	0.000	0.000	0.000
71	A	566	MET	0	0.021	-0.121	9.388	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	566	MET	0	-0.138	0.052	12.375	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	567	ALA	0	0.094	-0.069	8.430	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	567	ALA	0	-0.125	0.063	7.802	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	568	GLU	0	0.029	-0.140	5.486	-1.112	-1.112	0.000	0.000	0.000	0.000
76	A	568	GLU	-1	-0.986	-0.850	4.168	4.320	4.638	0.002	-0.043	-0.277	0.000
77	A	569	GLN	0	0.023	-0.115	6.284	-0.307	-0.307	0.000	0.000	0.000	0.000
78	A	569	GLN	0	-0.057	0.106	7.613	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	570	MET	0	0.002	-0.106	9.044	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	570	MET	0	-0.078	0.111	8.300	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	571	PRO	0	0.003	-0.112	11.451	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	572	ILE	0	0.033	-0.032	14.570	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	572	ILE	0	-0.033	0.134	15.141	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	573	THR	0	0.013	-0.110	17.638	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	573	THR	0	-0.024	0.065	19.151	0.011	0.011	0.000	0.000	0.000	0.000
86	A	574	ALA	0	0.176	-0.068	19.514	0.019	0.019	0.000	0.000	0.000	0.000
87	A	574	ALA	0	-0.081	0.096	23.632	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	575	SER	0	-0.034	-0.099	20.954	0.022	0.022	0.000	0.000	0.000	0.000
89	A	575	SER	0	-0.010	0.068	20.704	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	576	GLU	0	0.152	-0.078	16.622	0.041	0.041	0.000	0.000	0.000	0.000
91	A	576	GLU	-1	-0.886	-0.802	15.553	0.004	0.004	0.000	0.000	0.000	0.000
92	A	577	MET	0	0.094	-0.093	16.126	0.058	0.058	0.000	0.000	0.000	0.000
93	A	577	MET	0	-0.139	0.068	17.616	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	578	LEU	0	0.039	-0.103	17.854	0.040	0.040	0.000	0.000	0.000	0.000
95	A	578	LEU	0	-0.105	0.077	20.933	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	579	SER	0	0.023	-0.081	16.287	0.006	0.006	0.000	0.000	0.000	0.000
97	A	579	SER	0	-0.046	0.078	15.640	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	580	VAL	0	0.056	-0.073	14.358	0.082	0.082	0.000	0.000	0.000	0.000
99	A	580	VAL	0	-0.123	0.085	13.140	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	581	ASN	0	0.181	-0.073	14.687	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	581	ASN	0	-0.092	0.096	14.988	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	582	GLY	0	-0.042	-0.105	16.082	0.004	0.004	0.000	0.000	0.000	0.000
103	A	583	VAL	0	-0.034	-0.080	18.749	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	583	VAL	0	-0.033	0.146	17.286	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	584	GLY	0	0.058	-0.055	20.016	0.007	0.007	0.000	0.000	0.000	0.000
106	A	585	MET	0	0.102	-0.029	23.437	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	585	MET	0	-0.044	0.135	26.020	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	586	ARG	0	0.167	-0.068	26.086	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	586	ARG	1	0.853	1.071	27.220	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	587	LYS	0	0.044	-0.124	23.245	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	587	LYS	1	0.833	1.054	21.523	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	588	LEU	0	0.089	-0.091	23.170	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	588	LEU	0	-0.061	0.123	21.697	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	589	GLU	0	0.049	-0.123	24.034	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	589	GLU	-1	-1.034	-0.864	28.478	0.078	0.078	0.000	0.000	0.000	0.000
116	A	590	ARG	0	0.067	-0.112	27.052	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	590	ARG	1	0.818	1.067	26.512	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	591	PHE	0	0.005	-0.123	23.352	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	591	PHE	0	-0.027	0.108	22.721	0.002	0.002	0.000	0.000	0.000	0.000
120	A	592	GLY	0	0.075	-0.067	21.796	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	593	LYS	0	0.111	0.022	21.835	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	593	LYS	1	0.878	1.058	25.909	0.015	0.015	0.000	0.000	0.000	0.000
123	A	594	PRO	0	-0.014	-0.102	23.000	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	595	PHE	0	0.117	0.038	18.984	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	595	PHE	0	-0.075	0.086	17.025	0.009	0.009	0.000	0.000	0.000	0.000
126	A	596	MET	0	0.187	-0.071	18.236	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	596	MET	0	-0.117	0.094	19.005	0.005	0.005	0.000	0.000	0.000	0.000
128	A	597	ALA	0	0.064	-0.094	19.426	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	597	ALA	0	-0.107	0.074	22.777	0.002	0.002	0.000	0.000	0.000	0.000
130	A	598	LEU	0	0.100	-0.081	18.768	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	598	LEU	0	-0.132	0.077	17.033	0.000	0.000	0.000	0.000	0.000	0.000
132	A	599	ILE	0	0.067	-0.107	15.361	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	599	ILE	0	-0.079	0.109	13.767	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	600	ARG	0	0.097	-0.078	16.072	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	600	ARG	1	0.850	1.037	19.053	0.087	0.087	0.000	0.000	0.000	0.000
136	A	601	ALA	0	0.199	-0.035	18.431	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	601	ALA	0	-0.103	0.092	19.910	0.005	0.005	0.000	0.000	0.000	0.000
138	A	602	HIS	0	0.065	-0.086	15.220	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	602	HIS	0	-0.131	0.051	11.478	0.122	0.122	0.000	0.000	0.000	0.000
140	A	603	VAL	0	-0.022	-0.108	14.364	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	603	VAL	0	-0.073	0.074	12.928	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	604	ASP	0	0.078	-0.113	15.216	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	604	ASP	-1	-0.989	-0.813	19.241	-0.232	-0.232	0.000	0.000	0.000	0.000
144	A	605	GLY	0	-0.110	-0.148	17.644	0.003	0.003	0.000	0.000	0.000	0.000
145	A	606	ASP	0	-0.191	-0.111	18.624	0.014	0.014	0.000	0.000	0.000	0.000
146	A	606	ASP	-1	-0.858	-0.904	21.551	-0.210	-0.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:530:ASN)